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Lecture S. Katsuyba


05 July 2007 FWN-Building 5116.0136, Nijenborgh 4, 9747 AG, Groningen
Speaker: Prof. S. Katsuyba
Affiliation: Institute of Organic and Physical Chemistry, Kazan, Russia
Title: Combination of vibrational spectroscopy and quantum chemistry as a tool for structure and bonding elucidation
Date: Thu Jul 5, 2007
Start: 14.00
Location: FWN-Building 5116.0136
Host: M. Filatov
Telephone: +31 50 363 4377


This lecture is devoted to computationally assisted spectroscopic studies of structure, internal rotation, intra- and intermolecular interactions of various molecules. The recently developed set of transferable scaling factors for improvement of force fields of organoelement molecules computed within the framework of Density Functional Theory (DFT) is described. Several representative examples are given demonstrating how quantum-chemical approaches are used to predict possible variants of molecular structure, to evaluate their energies, and to simulate vibrational (or NMR) spectra for all these variants. The simulations followed by comparison of the computational predictions with the experimental spectroscopic data allow complete interpretation of the IR and Raman spectrograms, development of conclusions about conformational composition, energy of hydrogen bonding and other interactions, etc. The research has concentrated on the studies of hydrogen bonded systems, conformationally flexible molecules and on covalent and non-covalent bonding in inorganic and organoelement compounds. In particular, application of these methods to ionic liquids allows not only elucidation of their structure and bonding but also rationalization of their melting points.
Last modified:22 October 2012 2.30 p.m.