SVIBOR - Project code: 1-07-167

MINISTRY OF SCIENCE AND TECHNOLOGY

Strossmayerov trg 4, HR - 10000 ZAGREB
tel.: +385 1 459 44 44, fax: +385 1 459 44 69
E-mail: ured@znanost.hr

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Project code: 1-07-167


Development and applications of the quantum-chemical methods and models


Main researcher: MAKSIĆ, ZVONIMIR (27555)


Assistants
Type of research: basic
Duration from: 01/01/91. to 12/31/94.
Papers on project (total): 88
Papers on project quoted in Current Contents: 37
Institution name: Institut "Ruđer Bošković", Zagreb (98)
Department/Institute: Department of Chemistry Quantum Chemistry Group
Address: Bijenička c. 54
City: 10000 - Zagreb, Croatia
Communication
Fax: 385 (0)1 42 54 97
E-mail: zmaksic AT spider.irb.hr
Phone: 385 (0) 1 43 44 61
Phone: 385 (0) 1 4561 111
Fax: 385 (0) 1 272 648
Summary: Development of the quantum-chemical methods and models and their application to interpretation of the electronic structure of molecules, their properties and chemical reactivity. Theoretical prediction of the structural characteristics of the annelated planar molecules and location of the most probable sites of electrophilic substitutions. Design of large fused organic planar molecular systems with possible (super) conductivity properties. Theoretical investigations of the absolute proton affinities (PAs) of the large aromatic molecules and development of the additivity rules for polysubstituted benzenes. Application of the PA additivity rules in predicting super-bases called also the "proton sponges". Theoretical estimates of the proton affinities of the nucleic acids. Theoretical calculations of the ESCA shifts, spin-spin coupling constants etc. Studies of properties and biological activity of vitamin C. Development of new basis set functions suitable for efficient computation of Hartree-Fock and post-Hartree-Fock wavefunctions in molecules.

Keywords: hybridization, spin-spin coupling constants, Mills-Nixon effect, (super)conductivity, proton affinities, aromatic systems, nucleic acids, electric multipoles of atoms in chemical environments, ESCA, vitamin C, Hermite-Gaussian basis sets

Research goals: The aim of the past and present investigations is to develop suitable quantum-mechanical methods and models useful for prediction and rationalization of the electronic structure, properties and reactivity of large molecular systems. For this purpose they have to fulfill two requirements: simplicity and reliability. It is not easy to satisfy both conditions, which makes modelling in quantum chemistry a difficult task. Namely, approximate methods and models should be simple enough to be applicable to large molecules of chemical and biochemical interest and yet to provide essentially correct results. We have been able to develop a model of modified atoms in molecules (MAM) which was capable of interpreting a large variety of molecular properties. This model is based on atomic polarization(hybridization) and the concept of the atomic monopole (atomic charge), which in turn represent two most important descriptors of the chemical bonding. Our goal is to show that the MAM model can be also useful in designing a strategy and target molecular systems for the full scale quantum-chemical calculations. Recently this approach gave a very economical theoretical procedure for studying the electrophilic substitution reactions in planar(aromatic) organic molecules. A similar stochastic approach will be applied in theoretical determinations of the proton affinities of large polysubstituted aromatic molecules. Another important aspect of our research interest is development of new basis sets which would be advantageous in Hartree-Fock and post-Hartree-Fock methods.

COOPERATION - INSTITUTIONS


  1. Name of institution: Organicsh-Chemisches Institut der Westfaelishen Wilhelm-Universitaet, Prof. dr. M. Klessinger
    Type of institution: University/Faculty
    Type of cooperation: Joint publishing of scientific papers
    City: Muenster, Njemačka

  2. Name of institution: Organisch-Chemisches Institut der Universitaet Heidelberg, Prof. dr. R. Gleiter
    Type of institution: University/Faculty
    Type of cooperation: Joint publishing of scientific papers
    City: D-6900 - Heidelberg, Njemačka

  3. Name of institution: Institut fuer Organische Chemie Karl-Franzens-Universitaet Graz, Prof. dr. W.M.F. Fabian
    Type of institution: University/Faculty
    Type of cooperation: Joint publishing of scientific papers
    City: A-8010 - Graz, Austrija

  4. Name of institution: Department of Chemistry, The University of Tennessee, Prof. dr. J.E. Bloor
    Type of institution: University/Faculty
    Type of cooperation: Joint publishing of scientific papers
    City: 37996-1600 - Knoxville, SAD

  5. Name of institution: Institut fuer Theoretische Physik, Universitaet Hamburg, dr. M. Grodzicki
    Type of institution: University/Faculty
    Type of cooperation: Joint publishing of scientific papers
    City: 20355 - Hamburg, Njemačka

  6. Name of institution: Institut fuer Organische Chemie, Technische Universitaet Berlin, Prof. dr. W. Koch
    Type of institution: University/Faculty
    Type of cooperation: Joint publishing of scientific papers
    City: D-10623 - Berlin, Njemačka

  7. Name of institution: Institut "Jožef Stefan", dr. A. Lesar
    Type of institution: University/Faculty
    Type of cooperation: Joint publishing of scientific papers
    City: 61111 - Ljubljana, Slovenija

  8. Name of institution: Kemijski institut, dr. M. Hodošček
    Type of institution: University/Faculty
    Type of cooperation: Joint publishing of scientific papers
    City: 61111 - Ljubljana, Slovenija
Other information about the project.
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