- Type of paper
: Paper in book
Title: Theoretical Studies of the Mills-Nixon Effect
- Authors:
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
- Hodošček, M.
- Koch, W.
- Kovaček, Damir (163343)
- Editors
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
Publisher: Ellis Horwood
ISBN: 0-471-93045-8
Year: 1991
Pages: from 333 to 349
Number of references: 44
Language: engleski
Summary: Theoretical results in exploring structure and properties
of thefused planar molecules are reviewed. Conclusive evidence ispresented
which shows that the aromatic moiety annelated to smallring(s) undergoes
either Mills-Nixon or anti-Mills-Nixondeformations. Interpretation is
offerred based on therehybridization and pi-bond orders.
Keywords: Mills-Nixon effect, hybridization, pi-bond orders
- Type of paper
: Paper in book
Title: Nephroprotective Effect of Ascorbic Acid and its
6-bromo-6-deoxy derivative
- Authors:
- Radačić, Marko
- Eckert-Maksić, Mirjana (27544)
- Šverko, Višnja
- Jerčić, J.
- Suchanek, D.
- Maksić, Zvonimir (27555)
- Editors
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
Publisher: Ellis Horwood
ISBN: 0-471-93045-8
Year: 1991
Pages: from 525 to 530
Number of references: 27
Language: engleski
Summary: It is shown that L-ascorbic acid, as well as its
6-bromo-6-deoxyderivative, reduces renal toxicity caused
bycis-dichloro-di-aminoplatinum (II) (DDP) if administrated beforeit. Both
substances also reduce the loss of body weight andspleen atrophy caused by
cis-DDP.
- Type of paper
: Paper in book
Title: Effect of Ascorbic Acid and its Derivatives on Different
Tumors in vitro and in vivo
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Kovaček, Ivančica
- Maksić, Zvonimir (27555)
- Osmak, Maja
- Pavelić, Krešimir (35262)
- Editors
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
Publisher: Ellis Horwood
ISBN: 0-471-93045-8
Year: 1991
Pages: from 509 to 524
Number of references: 60
Language: engleski
Summary: The influence of L-ascorbic acid and its
6-bromo-6-deoxyderivative on proliferation of different tumor cells is
examinedin in vitro and in vivo conditions. The antitumor potential ofboth
substances supplemented with beta-carotene is alsodescribed. Finally,
intracellular mechanism of the antitumoractivity of L-ascorbic acid is
discussed.
Keywords: L-ascorbic acid, 6-bromo-6-deoxy ascorbic acid, beta-carotene, antitumor activity
- Type of paper
: Paper in book
Title: Through-space and Through-bond Interactions as Mirrored in
Photoelectron Spectra
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Editors
- Maksić, Zvonimir (27555)
Publisher: Springer-Verlag
ISBN: 3-540-52252-2
Year: 1991
Pages: from 153 to 198
Number of references: 117
Language: engleski
Summary: Useful and transparent models for rationalizing
intramolecularinteractions between identical functional groups are
discussed insome detail. A seminal idea of Hoffmann, Imamura and Hehre
todissect interactions between molecular fragments intothrough-bond and
through-space is found to possess a highinterpretive power. A simple
perturbational approach employingsemilocalized molecular orbitals suffices
for most purposes ifinformation at the qualitative level is desired.
Keywords: intramolecular interactions, photoelectronspectroscopy
- Type of paper
: Paper in book
Title: Photoelectronspectroscopy of alcohols, phenols, ethers and
peroxides
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Editors
- Patai, S.
Publisher: John Wiley & Sons Ltd
ISBN: 0-471-93045-8
Year: 1993
Pages: from 299 to 371
Language: engleski
Summary: The review surveys the low energy PE spectroscopic data
ofcompounds involving hydroxyl, ether or peroxyde groupsaccumulated over a
period of 30 years. Similarities anddifferences between spectra within the
series of moleculescomprising the mentioned characteristic functional
groups arediscussed in detail.
Keywords: alcohols, phenols, ethers, peroxides, photoelectron spectra
- Type of paper
: Paper in journal
Title: Photoelectron Spectra of Geminal Vinyl- and
Ethynyl-Disubstituted Cyclopropane Derivatives
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Gleiter, R.
- Zefirov, N.
- Kozhushkov, S.
- Kuznetsova, T.
- Zefirov, N.
Journal: Chem. Ber.
ISSN: 0009-2940
Volume: 124
Year: 1991
Pages: from 371 to 376
Number of references: 24
Language: engleski
Summary: The He(I) photoelectron (PE) spectra of
1,1-divinylcyclopropane(1), (Z,E)- and (Z,Z)-1,1-di-1-propenylcyclopropane
(2 and 3),1,1-diethynylcyclopropane (4),
1-ethynyl-1-propynylcyclopropane(5), 1-ethynyl-1-vinylcyclopropane (6),
and(Z)-(1-propenyl)-1-(propynyl)cyclopropane (7) have been recorded.The
interpretation of the first bands of the PE spectra is basedon the
comparison with related compounds and on the results of MOcalculations. The
studies reveal that the three-membered ringshows relais properties and
interacts strongly with both pisystems.
Keywords: cyclopropane conjugation, calculations, ab initio, MNDO, vinylcyclopropane, ethynylcylclopropane
- Type of paper
: Paper in journal
Title: Synthesis, Structure and Electronic Properties of
Bis(tetramethylcyclopropylidene)methane and Biscyclopropylidenemethane
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Zollner, S.
- Gothling, W.
- Maksimović, Ljiljana (118321)
- Boese, R.
- de Meijere, A.
Journal: Chem. Ber.
ISSN: 0009-2940
Volume: 124
Year: 1991
Pages: from 1591 to 1596
Number of references: 28
Language: engleski
Summary: Bis(tetramethylcyclopropylidene)methane (5) was prepared
bytreating 1-(dichloroethenylidene)-2,2,3,3-tetramethylcyclopropane(3) with
tert-butyllithium in the presence of2,3-dimethyl-2-butene. The parent
allene 6 was obtained along anew route from bis(1-bromocyclopropyl) ketone
(11) withlow-valent titanium. Both 5 and 6 show unusually intense
allenestretching bands in the IR spectra, and the signals of theircentral
carbon atoms appear at remarkably high field in the C-13NMR spectra.
Keywords: allenes, strain-structure correlation, hybridization effects, C-13,C-13 coupling constants, calculations
- Type of paper
: Paper in journal
Title: Ionic Hydrogenation of Organosulphur Compounds
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Margetić, Davor (161124)
Journal: Energy and Fuels
ISSN: 0887-0624
Volume: 5
Year: 1991
Pages: from 327 to 332
Number of references: 32
Language: engleski
Summary: Ionic hydrogenation of the three most abundant types
oforganosulfur constituents of coal, aromatic sulfides, aromaticdisulfides,
and benzo(b)thiophene derivatives, in BF3.H2O-Et3SiHis studied. Reduction
of aromatic sulfides results in partialsaturation of the aromatic moiety
and cleavage of thecorresponding SR group. Aromatic disulfides undergo
quantitativesulfur-sulfur bond cleavage, while benzo(b)thiophene
derivativesproduce 2,3-dihydrobenzo(b)thiophenes in high yields.
Keywords: aromatic sulphides, ionic hydrogenation in BF3.H2O-Et3SiH
- Type of paper
: Paper in journal
Title: Is Mills-Nixon Effect Operative in
Perfluorobenzo(1,2:3,4:5,6)tricyclobutene?
- Authors:
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
- Kovaček, Damir (163343)
- Hodošček, M.
- Poljanec, K.
- Kudnig, J.
Journal: J. Mol. Struct. Theochem.
ISSN: 0166-1280
Year: 1991
Pages: from 201 to 212
Number of references: 24
Language: engleski
Summary: The Mills-Nixon (MN) effect is studied
inperfluoro-benzo(1,2:3,4:5,6) tricyclobutene by the scaled(3-21G)sc ab
initio procedure. It is found that MN bond fixationis small compared with
that in the parent hydrocarbon. The originof the MN effect is briefly
discussed.
Keywords: Mills-Nixon effect, rehybridization, intramolecular charge transfer, pi-bond orders
- Type of paper
: Paper in journal
Title: Theoretical Study of (3,6)cyclohemiketal Form of
L-Ascorbic Acid
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Hodošček, M.
- Fodor, G.
Journal: Croat. Chem. Acta
ISSN: 0011-1643
Volume: 64
Year: 1991
Pages: from 529 to 537
Number of references: 36
Language: engleski
Summary: The question of the stability of the bicyclic form of AA
isaddressed by several methods varying in the level ofsophistication. Both
semiempirical and ab initio approachesindicate that the bicyclic form is
somewhat more stable than the2,3-enediol tautomer (I). However, the
tautomer I has asignificantly higher dipole moment indicating that it
gainsadditionally in stability if dissolved in polar solvents due tostrong
electrostatic solvent-solute interactions.
Keywords: L-ascorbic acid, tautomers
- Type of paper
: Paper in journal
Title: Intra- and Extramolecular Electrostatic Potentials in
Vitamin C
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
- Hodošček, M.
- Rupnik, K.
Journal: J. Mol. Struct. Theochem.
ISSN: 0166-1280
Volume: 256
Year: 1992
Pages: from 271 to 286
Number of references: 40
Language: engleski
Summary: Solid state binding energy shifts of inner-shell levels
inascorbic acid and some related model compounds were examinedusing the
SCC-AMEP model. The relaxation effects wereapproximately but explicitly
taken into account by employingtransition potential and equivalent core
concepts. It is shownthat the final state polarization (relaxation) effect
is decisivein determining the most favourable site of protonation.
Keywords: inner-shell binding energy shift, vitamin C, molecular electrostatic potential, proton affinities
- Type of paper
: Paper in journal
Title: A Semiempirical Study of Intramolecular Hydrogen Bonding
in Some Naphthazarin Derivatives
- Authors:
- Maksić, Zvonimir (27555)
- Margetić, Davor (161124)
- Eckert-Maksić, Mirjana (27544)
Journal: Croat. Chem. Acta
ISSN: 0011-1643
Volume: 65
Year: 1992
Pages: from 69 to 76
Number of references: 14
Language: engleski
Summary: Structural and energetic properties of some derivatives
ofnaphthazarin are considered by the semiempirical AM1 method. Itis shown
that these systems, possessing intramolecular hydrogenbonds, are
qualitatively well described at the AM1 level oftheory. This conslucion is
supported by a good qualitativeagreement with available experimental data.
Keywords: intramolecular hydrogen bond
- Type of paper
: Paper in journal
Title: Semiempirical Study of Isomerism and Intramolecular
Hydrogen Bonds in some Substituted Antraquinones
- Authors:
- Margetić, Davor (161124)
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
Journal: J. Mol. Struct. Theochem.
ISSN: 0166-1280
Volume: 227
Year: 1992
Pages: from 161 to 170
Number of references: 22
Language: engleski
Summary: Structural properties and intramolecular hydrogen bonding
inseveral isomers of dihydroxyanthraquinone were investigated bythe
semiempirical AM1 method. It is shown that the moleculeinvolving two O-H
groups attached at sites 9 and 10 is the leaststable. The reason behind
this finding is the underlyingnaphthalene fragment. The remaining three
isomers are more stableas a consequence of the two peripheral almost
benzene-like rings.
Keywords: intramolecular OH...O hydrogen bond(s), strength of the intramolecular hydrogen bonds
- Type of paper
: Paper in journal
Title: Strong Mills-Nixon Effect in Benzocyclobutadienes
- Authors:
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
- Kovaček, Damir (163343)
- Margetić, Davor (161124)
Journal: J. Mol. Struct. Theochem.
ISSN: 0166-1280
Volume: 260
Year: 1992
Pages: from 241 to 249
Number of references: 25
Language: engleski
Summary: Structural properties of benzocyclobutadienes are examined
by thescaled 3-21G SCF procedure. Resulting geometries are comparedwith the
corresponding benzocyclobutene systems. It appears thatthe former series
exhibits much stronger Mills-Nixon type of bondfixation within the benzene
ring. The origin is found in a morepronounced rehybridization at the
junction atoms and higher pielectron localization.
Keywords: Mills-Nixon effect, rehybridization, electron localization, pi-bond orders
- Type of paper
: Paper in journal
Title: Vibrational Spectra, ab initio Calculations and Normal
Coordinate Analysis for 3-methyl-3-vinyl-cyclopropene
- Authors:
- Baranović, Goran (2046)
- Eckert-Maksić, Mirjana (27544)
- Golić, Mirta (176395)
- Durig, J.R.
Journal: J. Raman Spectr.
ISSN: 0377-0486
Volume: 24
Year: 1993
Pages: from 31 to 41
Number of references: 24
Language: engleski
Summary: The Raman spectra (3400-10 cm-1) of liquid and
solid3-methyl-3-vinylcyclopropene, C3H2(CH3)CHCH2, and its
isotopomerC3D2(CH3)CHCH2 were recorded. The temperature dependence of
someband intensities and qualitative depolarization ratios show thatthe
thermodynamically preferred conformation is s-trans. Thestructural
parameters and conformational stability of s-trans andgauche rotamers were
obtained from ab initio calculations byemploying both 3-21G and 6-31G*
basis sets. The ab initio resultsare consistent with the experimentally
indicated greaterstability of the s-trans relative to the gauche conformer.
Keywords: 3-methyl-3-vinylcylcopropene, Raman spectra, ab initio calculations
- Type of paper
: Paper in journal
Title: Photoelectron Spectroscopic Evidence for Formation of
syn-7,7'-dioxasesquinorbornene
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Margetić, Davor (161124)
- Rademacher, P.
- Kowski, K.
Journal: Tetr. Lett.
ISSN: 0040-4039
Volume: 34
Year: 1993
Pages: from 6951 to 6954
Number of references: 17
Language: engleski
Summary: Photoelectron spectroscopic evidence for formation of
novel7,7'-dioxa analogon of syn-sesquinorbornene (1) by
pyroliticdecomposition of the corresponding beta-lactone (2) is presented.
Keywords: 7,7'-dioxa-syn-sesquinorbornene, pyramidalization, electronic structure
- Type of paper
: Paper in journal
Title: Electronic Structure of Fused 7-oxanorbornenes.
Photoelectronspectroscopic Study
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Maksimović, Ljiljana (118321)
- Hodošček, M.
Journal: Tetr. Lett.
ISSN: 0040-4039
Volume: 34
Year: 1993
Pages: from 4245 to 4248
Number of references: 12
Language: engleski
Summary: Photoelectronspectroscopic analysis of exo,exo-
andendo,exo-bis-7-oxanorbornenes reveals considerable strongerinteraction
between both pi- and n-levels in the former compound.
Keywords: fused-7-oxanorbornenes, intramolecular interactions
- Type of paper
: Paper in journal
Title: Synthesis of Some New Fused 7-oxanorbornenes
- Authors:
- Maksimović, Ljiljana (118321)
- Novak, Nana (181205)
- Eckert-Maksić, Mirjana (27544)
Journal: Synth. Comm.
ISSN: 0039-7911
Volume: 23
Year: 1993
Pages: from 3119 to 3125
Number of references: 15
Language: engleski
Summary: Synthesis of fused 7-oxanorbornenes from readily
availablefurandimethyl acetylenedicarboxylate bis-Diels-Alder adducts
isdescribed.
Keywords: fused 7-oxanorbornenes, fused 7-oxanorbornanes, Diels-Alder reaction, electrolytic decarboxylation
- Type of paper
: Paper in journal
Title: The High Pressure Addition of Aldehydes to Allylstannanes:
a "Diels-Alder Like" Transition State
- Authors:
- Isaacs, N.S.
- Maksimović, Ljiljana (118321)
- Rintoul, G.B.
- Young, D.J.
Journal: J. Chem. Soc. Chem. Commun.
ISSN: 0022-4936
Year: 1993
Pages: from 1749 to 1750
Number of references: 8
Language: engleski
Summary: The activation volume for the addition of chloral
toallyltributylstannane was found to be -33.4+-0.6 cm3mol-1, whichis
consistent with a concerted, cyclic transition state.
Keywords: high pressure addition, transition state
- Type of paper
: Paper in journal
Title: The Mills-Nixon Effect in Trindan and some Related
Tris-annelated Benzenes
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
- Hodošček, M.
- Poljanec, K.
Journal: J. Mol. Struct. Theochem.
ISSN: 0166-1280
Volume: 285
Year: 1993
Pages: from 187 to 194
Number of references: 27
Language: engleski
Summary: Structural features of trindan and some related
tris-annelatedbenzenes are examined by the SCF 3-21G procedure. It turns
outthat the central fragment exhibits characteristic albeit ratherweak
Mills-Nixon (MN) type of distortion in all studied systems.This finding is
in agreement with some available accurate X-raydata. Both theoretical and
experimental geometries areinterpreted in terms of the rehybridization
concept caused byfusion and redistribution of the pi-density arising due
tohyperconjugation with CH2 groups of annelated carbocycles.
Keywords: Mills-Nixon effect, rehybridization, pi-bond orders
- Type of paper
: Paper in journal
Title: Fluorination Effect on the Structural Properties in
Benzocyclobutenes and Benzocyclobutadienes
- Authors:
- Koch, W.
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
Journal: Int. J. Quantum Chem.
ISSN: 0020-7608
Volume: 48
Year: 1993
Pages: from 319 to 332
Number of references: 50
Language: engleski
Summary: Structural features of benzocyclobutenes,
benzocyclobutadienes,and some of their fluoroderivatives are studied at the
HF/SCFniveau employing a 6-31G* basis set. A Mills-Nixon type ofdistortion
(lenghthening of the annelated bond with concomitantshortening of the
adjacent bonds in the benzene moiety) is foundin all molecules, with the
exception of polyannelatedbenzocyclobutenes with perfluoro-substituted
methylene groups.The latter compounds exhibit a weak anti-Mills-Nixon
effect.
Keywords: anti Mills-Nixon effect, perfluoro effect, rehybridization, intramolecular charge transfer, hyperconjugation
- Type of paper
: Paper in journal
Title: Reversed Anti-Mills-Nixon Effect in Benzoborirene and
Benzocyclopropenyl Cation
- Authors:
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
- Pfeifer, K.-H.
Journal: J. Mol. Struct. Theochem.
ISSN: 0166-1280
Volume: 300
Year: 1993
Pages: from 445 to 453
Number of references: 20
Language: engleski
Summary: The structural properties of benzoborirene (2a)
andbenzocyclopropylene cation (3a) are examined at the 6-31G* levelof
theory. It is shown that a pronounced reversed Mills-Nixon(MN) type of
deformation takes place in these molecular systemswithin the aromatic
fragment. This feature is rationalized by astrongly increased
delocalization of pi-electrons over the fusedthree-membered ring and
rehybridization at the carbon junctionatoms.
Keywords: anti-Mills-Nixon effect, pi-electron delocalization
- Type of paper
: Paper in journal
Title: Semiempirical AM1 study of the structural properties in
some large fused molecular systems
- Authors:
- Kovaček, Damir (163343)
- Margetić, Davor (161124)
- Maksić, Zvonimir (27555)
Journal: J. Mol. Struct. Theochem.
ISSN: 1661-280
Volume: 285
Year: 1993
Pages: from 195 to 210
Language: engleski
Summary: A number of fused molecules exhibiting the Mills-Nixon
(MN)effect are examined by semiempirical AM1 method. The studiedcompounds
include systems involving a naphthalene "aromatic"moiety fused to four- and
five-membered rings, annelatedbiphenylene fragments consisting of
alternating aromatic andanti-aromatic rings, and an eight-membered central
ring(cyclooctatetraene or cyclooctatetradiyne) flanked by benzene orby
benzocyclobutane and biphenylene fragments. The structuralparameters are in
good qualitative agreement with availableexperimental data.
Keywords: Mills-Nixon effect, rehybridization, pi-bond orders
- Type of paper
: Paper in journal
Title: Ab initio Calculations of the Mills-Nixon in Indan,
Tetralin and in Related Systems
- Authors:
- Bloor, J.
- Eckert-Maksić, Mirjana (27544)
- Hodošček, M.
- Maksić, Zvonimir (27555)
- Poljanec, K.
Journal: New J. Chem.
ISSN: 0398-9836
Volume: 17
Year: 1993
Pages: from 157 to 160
Number of references: 39
Language: engleski
Keywords: Mills-Nixon effect, rehybridization, pi-bond orders
- Type of paper
: Paper in journal
Title:
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
- Osmak, Maja
- Pavelić, Krešimir (35262)
Journal: Kemija u industriji
Volume: 43
Year: 1994
Pages: from 461 to 473
- Type of paper
: Summary in proceedings
Title: Synthesis and spectroscopic properties of
diepoxynaphthalene derivatives
- Authors:
- Maksimović, Ljiljana (118321)
- Eckert-Maksić, Mirjana (27544)
Proceedings title: Knjiga sažetaka XII sastanka kemičara Hrvatske
Language: hrvatski
Place: Zagreb
Year: 1991
Pages: from 123 to 123
Meeting: XII Sastanak kemičara Hrvatske
Held: from 02/11/91 to 02/13/91
Keywords: Diels-Alder reaction, electrolytic decarboxylation
- Type of paper
: Summary in proceedings
Title: Ionic deuteration of aromatic ethers and sulphides
- Authors:
- Margetić, Davor (161124)
- Eckert-Maksić, Mirjana (27544)
Proceedings title: Knjiga sažetaka XII Sastanka kemičara Hrvatske
Language: hrvatski
Place: Zagreb
Year: 1991
Pages: from 131 to 131
Meeting: XII Sastanak kemičara Hrvatske
Held: from 02/11/91 to 02/13/91
Keywords: aromatic ethers, aromatic suphides, ionic hydrogenation
- Type of paper
: Summary in proceedings
Title: Michael reactions of L-ascorbic acid derivatives
- Authors:
- Ljubenkov, Ivica
- Eckert-Maksić, Mirjana (27544)
Proceedings title: Knjiga sažetaka XII Sastanka kemičara Hrvatske
Language: hrvatski
Place: Zagreb
Year: 1991
Pages: from 223 to 223
Meeting: XII Sastanak kemičara Hrvatske
Held: from 02/11/91 to 02/13/91
Keywords: L-ascorbic acid derivatives, Michael additions
- Type of paper
: Summary in proceedings
Title: Semiempirical Study of Tautomerism in Dihydroxy
Substituted Antraquinones
- Authors:
- Margetić, Davor (161124)
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
Proceedings title: Knjiga sažetaka IV jugoslavenskog simpozija o molekularnih vedah
Language: engleski
Place: Bled, Slovenija
Year: 1991
Pages: from 56 to 56
Meeting: IV Jugoslavenski simpozij o molekularnih vedah
Held: from 04/16/91 to 04/19/91
Summary: Results of semiempirical AM1, MNDO and MNDO-PM3 study
oftautomeric equilibria for a number of dihydroxy substitutedanthraquinones
are presented. The calculations suggest that allstudied molecules possess
asymmetric intramolecular H-bond(s) atleast in the gas phase. Relative
stabilities of various tautomersare discussed in terms of energy partioning
technique.
Keywords: tautomeric equilibria, semiempirical calculations
- Type of paper
: Summary in proceedings
Title: Photoelectron Spectroscopy in Studying Prototropic
Equilibria
- Authors:
- Eckert-Maksić, Mirjana (27544)
Proceedings title: Knjiga sažetaka skupa Spektroskopija u teoriji i praksi
Language: engleski
Place: Bled, Slovenija
Year: 1991
Pages: from 75 to 75
Meeting: Spektroskopija u teoriji i praksi
Held: from 04/16/91 to 04/19/91
Summary: Application of He(I) photoelectron spectroscopy (PES) in
studyinggas phase prototropic equilibria is illustrated by using3-hydroxy
(I) and 5-hydroxy-1,6-methano-2-aza(10)annulene (II) asmodel systems. The
adopted approach involves initial analysis ofthe PES of methylated
derivatives in which the potentialtautomerism had been blocked. They are
subsequently compared withthe PE spectra of actual tautomeric species. The
PE spectra ofthe compounds considered, demonstrate that I and II exist in
thevapour phase in the hydroxy forms.
Keywords: prototropic equilibria, He(I) photoelectron spectra
- Type of paper
: Summary in proceedings
Title: Theoretical Study of (3,6)cyclohemiketal form of
L-ascorbic acid
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Hodošček, M.
Proceedings title: Book of Abstracts of the TRISOC IV
Language: engleski
Place: Trst, Italija
Year: 1991
Pages: from 86 to 86
Meeting: TRISOC IV
Held: from 04/02/91 to 04/05/91
Summary: Energies and structural properties of 2,3-enediol (I)
and(3,6)cyclohemiketal (II) forms of L-ascorbic acid by using STO-3Gand
MINI-1 ab initio procedures are calculated. Both methodspredict
significantly greater stability for the latter form (II).This is of
considerable importance since number of biologicallyactive ascorbic acid
derivatives incorporate furano(3,2-b)furanmoiety. The structural properties
of II are discussed in detail.
Keywords: ascorbic acid tautomers, ab initio calculations
- Type of paper
: Summary in proceedings
Title: Conformational behaviour and electronic structure of
vinylcyclopropene derivatives
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Kovaček, Damir (163343)
Proceedings title: Book of Abstracts of the VIIth International Congress on Quantum Chemistry
Language: engleski
Place: Menton, Francuska
Year: 1991
Pages: from 167 to 167
Meeting: VIIth International Congress on Quantum Chemistry
Held: from 07/02/91 to 07/05/91
Summary: The conformational equilibria of 3-methyl-3-vinyl-(I)
and3-isopropenylcyclopropene (II) are investigated by ab initioprocedures
employing 3-21G and 6-31G basis sets. The resultsindicate that both
compounds exhibit trans-gauche conformationequilibria, with the trans
conformer being more stable by ca 5kJoule/mol. Conformations and electronic
structures of I and IIpredicted by calculations are verified experimentally
with theaid of photoelectron and Raman spectroscopies.
Keywords: 3-methyl-3-vinylcyclopropene, 3-isopropenylcyclopropene, ab initio calculations
- Type of paper
: Summary in proceedings
Title: Synthesis and Electronic Structure of Diepoxynaphthalene
Derivatives
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Maksimović, Ljiljana (118321)
Proceedings title: Book of Abstracts of the ESOC-7
Language: engleski
Place: Namur, Belgija
Year: 1991
Pages: from 104 to 104
Meeting: ESOC-7
Held: from 07/15/91 to 07/19/91
Summary: The PE spectra of fused oxanorbornenes and their
saturatedanalogs are discussed. The results reveal the presence of
stronginteraction between p-type lone pair orbitals of oxygen atoms inall
considered compounds. Furthermore, in exo-exo representativeIII sizeable pi
orbital interaction is found. The latter is aconsequence of through-bond
mediated coupling mechanism.
Keywords: fused oxanorbornenes, fused oxanorbornanes, PE spectra
- Type of paper
: Summary in proceedings
Title: Conformational Study of Substituted Vinylcyclopropenes
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Golić, Mirta (176395)
Proceedings title: Book of Abstracts of the EUCMOS XXI
Language: engleski
Place: Beč, Austrija
Year: 1992
Pages: from 194 to 194
Meeting: EUCMOS XXI
Held: from 08/23/92 to 08/28/92
Summary: Electronic structure and conformational isomerism
of3-methyl-3-vinylcyclopropene and its 1,2-bis(trimethylsylil)-
and1,2-bis(trimethylstannyl)- derivatives are examined by HeIphotoelectron
spectroscopy. Particular emphasis is laid on theinfluence of -SiMe3 and
-SnMe3 groups on the conformationalbehaviour of the studied molecules.
Intramolecular interactionsrevealed by PES spectra are briefly considered.
Experimentalmeasurements are suplemented by ab initio calculations
andobserved data are compared with the theoretical results.
Keywords: 3-methyl-3-vinyl-cyclopropene, SiMe3 substitution, SnMe3 substitution, electronic structure, conformation
- Type of paper
: Summary in proceedings
Title: Ab initio study of structure and properties of
benzodisilcyclobutenes
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Lesar, A.
- Glasovac, Zoran (189980)
- Maksić, Zvonimir (27555)
Proceedings title: Knjiga sažetaka XIII Sastanka kemičara Hrvatske
Language: hrvatski
Place: Zagreb
Year: 1993
Pages: from 72 to 72
Meeting: XIII Sastanak kemičara Hrvatske
Held: from 02/08/93 to 02/10/93
Keywords: disylacyclobuteno benzenes, geometry of the benzene ring
- Type of paper
: Summary in proceedings
Title: Electrolytic decarboxylation of diacid derivatives of
diepoxynaphthalenes
- Authors:
- Margetić, Davor (161124)
- Eckert-Maksić, Mirjana (27544)
Proceedings title: Knjiga sažetaka XIII Sastanka kemičara Hrvatske
Language: hrvatski
Place: Zagreb
Year: 1993
Pages: from 144 to 144
Meeting: XIII Sastanak kemičara Hrvatske
Held: from 02/08/93 to 02/10/93
Keywords: electrolytic decarboxylation, heterocyclic propellanes
- Type of paper
: Summary in proceedings
Title: Synthesis and spectroscopic properties of Me3M
(M=Si,Ge,Sn) derivatives of 3-methyl-3-vinylcyclopropene
- Authors:
- Golić, Mirta (176395)
- Eckert-Maksić, Mirjana (27544)
Proceedings title: Knjiga sažetaka XIII Sastanka kemičara Hrvatske
Language: hrvatski
Place: Zagreb
Year: 1993
Pages: from 143 to 143
Meeting: XIII Sastanak kemičara Hrvatske
Held: from 02/08/93 to 02/10/93
Keywords: 3-methyl-3-vinylcyclopropene, electronic structure, conformational analysis
- Type of paper
: Summary in proceedings
Title: Synthesis and electronic structure of
diepoxyoctahydronaphthalenes
- Authors:
- Novak, Nana (181205)
- Eckert-Maksić, Mirjana (27544)
Proceedings title: Knjiga sažetaka XIII Sastanka kemičara Hrvatske
Language: hrvatski
Place: Zagreb
Year: 1993
Pages: from 142 to 142
Meeting: XIII Sastanak kemičara Hrvatske
Held: from 02/08/93 to 02/10/93
Keywords: bis-epoxides, electronic structure
- Type of paper
: Summary in proceedings
Title: Thermally induced ring opening of novel IVb group
functionalized vinylcyclopropenes
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Golić, Mirta (176395)
Proceedings title: Book of Abstracts of the 1st JOM Conference
Language: engleski
Place: Muenchen, Njemačka
Year: 1993
Pages: from 26 to 26
Meeting: 1st JOM Conference
Held: from 11/04/93 to 11/05/93
Summary: The results on the thermolytic behaviour
of1,2-bis(trimethylsilyl)-3-methyl-3-vinylcyclopropene (1) and itsgermyl
analogue (2) are presented. Upon heating to 200 degrees Cin hexane both
compounds undergo ring opening givingpredominantly allene-type (3) and
acetylene-type (4) products.The products were fully characterized by
spectroscopic (IR, NMR,UV, MS) techniques. Mechanism of the reaction is
brieflydiscussed.
Keywords: 1,2-bis(trimethylsylil)-3-methyl-3-vinyl-cyclopropene, 1,2-bis(trimethylgermyl)-3-methyl-3-vinylcyclopropene, thermolytic ring opening
- Type of paper
: Summary in proceedings
Title: Synthesis, Electronic Structue and Reactivity of
Halogenated enzocyclobutenes
- Authors:
- Glasovac, Zoran (189980)
- Eckert-Maksić, Mirjana (27544)
Language: engleski
Place: Bressanone, Italija
Year: 1995
Meeting: Postgraduate Winter Scool on Organic Rectivity (WISOR IV)
Held: from 01/06/95 to 01/14/95
- Type of paper
: Summary in proceedings
Title: Synthesis,sstructure and Reactivity of Halogenated
Benzocyclobutenes
- Authors:
- Glasovac, Zoran (189980)
- Eckert-Maksić, Mirjana (27544)
Proceedings title: Knjiga sažetaka
Language: hrvatski
Place: Zagreb
Year: 1995
Pages: from B119 to B119
Meeting: XIV Skup kemičara Hrvatske
Held: from 02/06/95 to 02/08/95
- Type of paper
: Summary in proceedings
Title:
- Authors:
- Zrinski, Irena
- Eckert-Maksić, Mirjana (27544)
Proceedings title: Knjiga sažetaka
Language: hrvatski
Place: Zagreb
Year: 1995
Pages: from C217 to C217
Meeting: XIV Skup kemičara Hrvatske
Held: from 02/06/95 to 02/08/95
- Type of paper
: Summary in proceedings
Title: Halogenated Benzocyclobutenes
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Glasovac, Zoran (189980)
- Rademacher, P.
Proceedings title: Book of Abstracts
Language: engleski
Place: Braunschweig, Njemačka
Year: 1995
Pages: from 181 to 181
Meeting: ISNA-8
Held: from 07/30/95 to 08/04/95
- Type of paper
: Summary in proceedings
Title: Structure and Properties of Phenylenes - A Theoretical
Study
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Klessinger, M.
- Maksić, Zvonimir (27555)
Proceedings title: Book of Abstracts
Language: engleski
Place: Braunschweig, Njemačka
Year: 1995
Pages: from 65 to 65
Meeting: ISNA-8
Held: from 07/30/95 to 08/04/95
- Type of paper
: Summary in proceedings
Title: Synthesis and electronic structureof fused
7-oxanorbornanes
- Authors:
- Novak, Nana (181205)
- Eckert-Maksić, Mirjana (27544)
Language: engleski
Place: Bressanone, Italija
Year: 1994
Meeting: Postgraduate Winter School in Organic Reactivity
Held: from 01/07/94 to 01/15/94
- Type of paper
: Summary in proceedings
Title: Toward chiral cavity molecules
- Authors:
- Johnston, M.R.
- Warrener, R.N.
- Margetić, Davor (161124)
Language: engleski
Place: Wollongong, Australija
Year: 1994
Meeting: Fourteenth National Conference, Royal Australien Chemical Institute, Division of Chemistry
Held: from 07/03/94 to 08/08/94
- Type of paper
: Summary in proceedings
Title: Stereocontrol i furan cycloadditions: A key factor in the
synthesis of cavity molecules
- Authors:
- Warrener, R.N.
- Elsey, G.M.
- Maksimović, Ljiljana (118321)
Proceedings title: Fourteent National Conference, Royal Austrian Chemical Institute, Division of Ch
Language: engleski
Place: Wollongong, Australija
Year: 1994
Meeting: Fourteenth National Conference, Royal Australien Chemical Institute, Division of Chemistry
Held: from 07/03/94 to 08/08/94
- Type of paper
: Summary in proceedings
Title: One-electron oxidation of 6-bromo- and
6-chloro-6-deoxyascorbic acid
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Bonifačić, Marija (4482)
- Ljubenkov, Ivica (185946)
Proceedings title: The therapeutica potential of biological antioxidants
Language: engleski
Place: Tiburon, SAD
Year: 1994
Meeting: The Therapeutic Potential of Biological Antioxidants
Held: from 09/29/94 to 10/01/94
- Type of paper
: Summary in proceedings
Title:
- Authors:
- Novak-Doumbouya, Nana (181205)
- Maksimović, Ljiljana (118321)
- Warrener, R.N.
- Eckert-Maksić, Mirjana (27544)
Proceedings title: Knjiga sažetaka
Place: Zagreb
Year: 1995
Meeting: XIV Skup kemičara Hrvatske
Held: from 02/06/95 to 02/08/95
- Type of paper
: Summary in proceedings
Title:
- Authors:
- Eckert-Maksić, Mirjana (27544)
Proceedings title: Knjiga sažetaka
Language: engleski
Place: Zagreb
Year: 1995
Pages: from 19 to 20
Meeting: XIV Skup kemičara Hrvatske
Held: from 02/06/95 to 02/08/95
- Type of paper
: Ph.D.
Title: Syntheses and electronic structure of diepoxynaphthalene
derivatives
Faculty: Institut "Ruđer Bošković" Sveučilište u Zagrebu
Author: MARGETIĆ DAVOR
Date of defense: 02/26/91
Language: hrvatski
Number of pages: 109
Summary: A variety of diepoxynaphthalene derivatives have been
preparedand their HeI PE spectra have been measured. The moleculesstudied
are:exo-exo-1,4:5,8-diepoxy-1,4,4a,5,8,8a-hexahydronaphthalene
(III),exo-endo-1,4:5,8-diepoxy-1,4,4a,5,8,8a-hexahydronaphthalene
(IV),exo-exo-1,4:9,10-diepoxy-1,4,4a,9,9a,10-hexahydroanthracene
(IX),exo-endo-1,4:9,10-diepoxy-1,4,4a,9,9a,10-hexahydroanthracene
(X),exo-exo-5,12:6,11-diepoxy-5,5a,6,11,11a,12-hexahydronaphthacene(XI),exo
-endo-5,12:6,11-diepoxy-5,5a,6,11,11a,12-hexahydronaphthacene(XII),
exo-exo-1,4:5,8-diepoxy-1,4,5,8-tetrahydroanthracene (XIV)and saturated
analogons of III,IV,IX,X and XIV. The resultsreveal the presence of strong
interaction between p-type lonepair orbitals of oxygen atoms in most of the
consideredcompounds.
Keywords: fused 7-oxanorbornenes, fused-7-oxa-norbornanes, electronic structure
- Type of paper
: Ph.D.
Title: Diepoxy decahydronaphthalene-4a,8a-lactones-precursors of
oxa analogues of sesquinorbornenes
Faculty: Institut "Ruđer Bošković" Sveučilište u Zagrebu
Author: MAKSIMOVIĆ LJILJANA
Date of defense: 07/21/93
Language: hrvatski
Number of pages: 93
Summary: Preparation of exo-endo-
andexo-exo-1,4:5,8-diepoxy-1,2,3,4,5,6,7,8-octahydronaphthalenes Iand II
starting from the corresponding Diels-Alder adducts isdescribed. The key
step involves formation of pentacyclicbeta-lactones III and IV and their
subsequent pyrolysis to I andII, respectively. Lactones III and IV are
obtained byelectrolytic decarboxylation of corresponding diacid
derivatives,and fully characterized by H-1 and C-13 NMR, IR and MS
analysisand X-ray crystallography. Their molecular and electronicstructure
is also explored using photoelectron spectroscopy andsemiempirical AM1
calculations.
Finally, results of flash vacuum pyrolysis of beta-lactones IIIand IV, and
PE properties of the so formed olefines I and II, arediscussed in detail.
Identification of olefin I was alsoattempted by MS and IR techniques.
Keywords: 7,7'-dioxa analogues of sesquinorbornene, electronic structure
- Type of paper
: M.A.
Title: Reactions of L-ascorbic acid derivatives with
alpha,beta-unsaturated carbonyl compounds
Faculty: Prirodoslovno-matematički fakultet Sveučilište u Zagrebu
Author: LJUBENKOV IVICA
Date of defense: 03/18/91
Language: hrvatski
Number of pages: 68
Summary: The scope of the Michael-type reactions of a number of
L-ascorbicacid derivatives (2-6) is explored by their application
toacrolein, crotonaldehyde and methyl vinyl ketone. It is foundthat all
adducts are extremely sensitive to air exposure andhighly reactive towards
water and methanol. The structuralproperties of products are elucidated by
spectroscopic (H-1 andC-13 NMR, and IR) measurements and their analysis as
well as bytheoretical (MNDO) calculations. The electronic structure
andstability of anionic intermediates are studied by examining pHdependence
of the C-13 chemical shifts accompanied by the MNDOcomputations.
Experimental findings and theoretical results arein good accordance.
Keywords: 6-deoxy-6-chloro-L-ascorbic acid, 6-deoxy-6-bromo-L-ascorbic acid, 6-deoxy-L-ascorbic acid, 5,6-dideoxy-D-glycero-hex-2,3-enono-1,4-lactone, 5,6-dideoxy-D-glycero-hex-2,3:5,6-dienono-1,4-lactone, Michael additions, structure of Michael adducts
- Type of paper
: M.A.
Title: Synthesis, structure and reactivity of halogenated
benzocyclobutenes
Faculty: Prirodoslovno-matematički fakultet Sveučilište u Zagrebu
Author: GLASOVAC ZORAN
Date of defense: 04/26/95
Language: hrvatski
Number of pages: 118
- Type of paper
: M.A.
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilište u Zagrebu
Author: GLASOVAC ZORAN
Date of defense: 02/10/94
Language: hrvatski
Number of pages: 122
- Type of paper
: M.A.
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilište u Zagrebu
Author: NOVAK-DOUMBOUAYA NANA
Date of defense: 02/10/94
Language: hrvatski
Number of pages: 105
- Type of paper
: Mentorship
Title: Reactions of L-ascorbic acid derivatives with
alpha,beta-unsaturated carbonyl compounds
Faculty: Institut "Ruđer Bošković" Sveučilište u Zagrebu
Date of defense: 03/18/91
Number of pages: 68
Author: Ljubenkov Ivica
Degree level: M.A.
- Type of paper
: Mentorship
Title: Syntheses and electronic structure of diepoxynaphthalene
derivatives
Faculty: Institut "Ruđer Bošković" Sveučilište u Zagrebu
Date of defense: 02/26/91
Number of pages: 109
Author: Maksimović Ljiljana
Degree level: Ph.D.
- Type of paper
: Mentorship
Title: Diepoxy decahydronaphthalene-4a,8a-lactones-precursors of
oxa analogoues of sesquinorbornenes
Faculty: Institut "Ruđer Bošković" Sveučilište u Zagrebu
Date of defense: 07/21/93
Number of pages: 93
Author: Margetić Davor
Degree level: Ph.D.
- Type of paper
: Mentorship
Title: Syntehsis, structure and reactivity of halogenated
benzocyclobutenes
Faculty: Prirodoslovno-matematički fakultet Sveučilište u Zagrebu
Mentor: MAKSIĆ MIRJANA
Date of defense: 04/26/95
Number of pages: 118
Author: Glasovac dipl.inž. Zoran
Degree level: M.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilište u Zagrebu
Mentor: MAKSIĆ MIRJANA
Date of defense: 05/18/95
Number of pages: 74
Author: Kovaček magistar Ivančica
Degree level: M.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilište u Zagrebu
Mentor: MAKSIĆ MIRJANA
Date of defense: 02/10/94
Number of pages: 122
Author: Golić mr Mirta
Degree level: M.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilište u Zagrebu
Mentor: MAKSIĆ MIRJANA
Date of defense: 02/10/94
Number of pages: 105
Author: Novak-Doumbouya magistar Nana
Degree level: M.A.
- Type of paper
: Mentorship
Title:
Faculty: Prehrambeno-biotehnološki fakultet Sveučilište u Zagrebu
Mentor: MAKSIĆ MIRJANA
Number of pages: 71
Author: Matoničkin V.
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilište u Zagrebu
Mentor: MAKSIĆ MIRJANA
Number of pages: 60
Author: Felbabić Marija
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilište u Zagrebu
Mentor: MAKSIĆ MIRJANA
Number of pages: 61
Author: Balta Lidija
Degree level: D.A.
- Type of paper
: Invited lecture
Title: Protonation of aromatic bases: experimental and teoretical
challenges
Institution: Hrvatsko kemijsko društvo
Year: 1995
- Type of paper
: Other
Title: From Structure of Molecules to Properties of Matter, a
Tribute to Linus Pauling
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Herman, S.Z.
- Maksić, Zvonimir (27555)
Type of work: uredništvo u tematskom izdanju znanstvenog časopisa Croat.Chem.Acta,(1991) No 3
Language: engleski
- Type of paper
: Other
Title: Molecules in Natural Science and Medicine - An Enconium
for Linus Pauling
- Authors:
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
Type of work: uredništvo u knjizi, izdavač Ellis Horwood, 1991.
Language: engleski
- Type of paper
: Other
Title: Carbocations and Related Species
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Vančik, Hrvoje
Type of work: uredništvo u tematskom izdanju znanstvenog časopisa Croat.Chem.Acta,(1992) No 4
Language: engleski
- Type of paper
: Other
Title:
- Authors:
- Eckert-Maksić, Mirjana (27544)
Type of work: Priroda 85 (1995) 8-9
- Type of paper
: Other
Title:
- Authors:
- Eckert-Maksić, Mirjana (27544)
Type of work: Priroda 85 (1995) 8-10.
