ISOTOPE EFFECTS ON MOLECULAR STRUCTURE AND DYNAMICS
Main researcher
: MEIĆ, ZLATKO (30321) Assistants
COLOMBO, LIDIJA (7033)
BARANOVIĆ, GORAN (2046)
VIKIĆ-TOPIĆ, DRAŽEN (71183)
MARTINIS, MLADEN (28990)
SMREČKI, VILKO (190003)
VUJANIĆ, PREDRAG (176404)
Type of research: basic Duration from: 01/01/91. to 12/31/93. Papers on project (total): 127
Papers on project quoted in Current Contents: 36
Institution name: Institut "Ruđer Bošković", Zagreb (98) Department/Institute: Department of Organic Chemistry and Biochemistry Address: Bijenička cesta 54 City: 10000 - Zagreb, Croatia
Communication
Phone: 385 (0)1 425-148
Fax: 385 (0)1 425-647
Summary: The project comprises several aspects: a) syntheses of
specifically labelled isotopomers of compounds which are central model
systems of the research, b) recording and interpretation of their
infrared, Raman, NMR and mass spectra, c) calculation of structural
properties by quantum-chemical methods taking into account isotope
effects, with particular emphasis on vibrational dynamics and long-range
effects, d) investigation of the dependence of isotope effects in NMR
spectra on molecular structural parameters, and e) application of combined
spectroscopic and theoretical methods to elucidation of the structure
of new compounds.
Research goals: Introduction of isotope into a molecule does not
change its electronic structure, but do induce a lot of new informations
for theoretycal calculation. One of the aims is determination of force
fields of relevant model molecules of medium size, which are parts of
larger molecular systems. By using a large number of experimental
vibrational frequencies of isotopomers it is becoming possible to
determine valence force fields with numerous interaction constants. Two
main results are obtainable in this way: a) understanding of vibrational
dynamics (coupling and mixing of coordinates) in the ground electronic
state and b) sound basis for interpreting vibrational modes of excited and
ionised states. Another aspect is studying effects due to one deuterium
atom with respect to its position in a molecule and collective effects of
perdeuterated functional groups (e.g. phenyl) on nuclear shielding, C-H
coupling constants and spin-lattice relaxation times. Detailed knowledge
of vibrational dynamics, in our case mostly mono- and binuclear aromatic
molecules, enables a better understanding of so called group vibrations
and determining of new structural and diagnostic possibilities of
vibrational spectroscopies. This dynamic aspect of molecular vibrations
should also help in selecting specific vibrational coordinates which
affect magnitude, range and sign of isotope effects in NMR spectra.
COOPERATION - PROJECTS
Name of project
: HAZU 10 Kemijsko-strukturna istraživanja
spektroskopskim i teorijskim metodama Name of institution: Institute of Isotopes of the Hungarian Academy
of Sciences City: 1525 - Budimpešta, Mađarska
Name of project
: NSF JF 124 Vibrational Analysis of Stilbene and
Its Derivatives in Relation to Their Photophysics and Photochemistry Name of institution: Department of Chemistry, University of
Rochester City: 14627 - Rochester, NY, SAD
Name of project
: DFG Nah-Infrarot Fourier Transform
Mikro-Raman-Spektroskopie von Proben unter hohem Druck Name of institution: Institut fuer Physikalische und Theoretische
Chemie, Universitaet GH Essen City: 45117 - Essen, Njemačka
COOPERATION - INSTITUTIONS
Name of institution
: Institute of Isotopes of the Hungarian
Academy of Sciences Type of institution: State institute Type of cooperation: Joint project City: 1525 - Budimpešta, Mađarska
Name of institution
: Central Research Institute for Chemistry,
Hungarian Academy of Sciences Type of institution: State institute Type of cooperation: Joint project City: 1025 - Budimpešta, Mađarska
Name of institution
: Abteilung Chemische Physik, Universitaet
Ulm Type of institution: University/Faculty Type of cooperation: Joint publishing of scientific papers City: Ulm, Njemačka
Name of institution
: Institut fuer Physikalische und
Theoretische Chemie, Universtitaet GH Essen Type of institution: University/Faculty Type of cooperation: Joint project City: 45117 - Essen, Njemačka
Name of institution
: Institut fuer Physikalische und
Theoretische Chemie, Universitaet Erlangen-Nuernberg Type of institution: University/Faculty Type of cooperation: Joint publishing of scientific papers City: Erlangen, Njemačka
Name of institution
: Department of Chemistry, University of
Rochester Type of institution: University/Faculty Type of cooperation: Joint project City: 14627 - Rochester, NY, SAD
Name of institution
: National Institutes of Health, NIDDK Type of institution: State institute Type of cooperation: Joint publishing of scientific papers City: Bethesda, MD, SAD
Name of institution
: Institut fuer Organische Chemie,
Karl-Franzens Universitaet Type of institution: University/Faculty Type of cooperation: Joint publishing of scientific papers City: 8010 - Graz, Austrija
Name of institution
: Institut fuer Chemie, Johannes Kepler
Universitaet Type of institution: University/Faculty Type of cooperation: Joint publishing of scientific papers City: 4040 - Linz, Austrija
Name of institution
: Mayo Foundation Type of institution: Non-profit Type of cooperation: Joint publishing of scientific papers City: Rochester, MN, SAD Other information about the project.