SVIBOR - Project code: 1-07-139

MINISTRY OF SCIENCE AND TECHNOLOGY

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tel.: +385 1 459 44 44, fax: +385 1 459 44 69
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Project code: 1-07-139


ISOTOPE EFFECTS ON MOLECULAR STRUCTURE AND DYNAMICS


Main researcher: MEIĆ, ZLATKO (30321)



Assistants
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.

Keywords: Isotopomers, infrared spectra, Raman spectra, NMR spectra, mass spectra, aromatic compounds, Schiff bases, vibrational dynamics, isotope effects.

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


  1. 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

  2. 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

  3. 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


  1. 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

  2. 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

  3. Name of institution: Abteilung Chemische Physik, Universitaet Ulm
    Type of institution: University/Faculty
    Type of cooperation: Joint publishing of scientific papers
    City: Ulm, Njemačka

  4. 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

  5. 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

  6. Name of institution: Department of Chemistry, University of Rochester
    Type of institution: University/Faculty
    Type of cooperation: Joint project
    City: 14627 - Rochester, NY, SAD

  7. 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

  8. 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

  9. 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

  10. Name of institution: Mayo Foundation
    Type of institution: Non-profit
    Type of cooperation: Joint publishing of scientific papers
    City: Rochester, MN, SAD

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Last update: 10/10/95
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