межмолекулярное взаимодействие

Modelling Calculations of Vibrational Spectra for Substituted Benzoic Acid

Authors: El’kin P. M., Umansky I. M., Dzhalmukhambetova E. A.

On the base of modeling calculations of geometric and electronic structure for substituted benzoic acid the parameters of adiabatic potential are investigated.

Interpretation of IR and Raman Spectra of Albumin

Authors: Ten G. N., Gerasimenko A. Y., Shcherbakova N. Е., Baranov V. I.

Object and purpose of work: The subject of the study is bovine serum albumin (BSA). The aim of the work is to give an interpretation of the vibrational spectra of BSA aqueous solution in the region of ~1700–600 cm– 1. Methods: In this regard the experimental measurement of the IR and Raman spectra of BSA and the calculation of vibrational spectra of zwitterionic ion forms 20 amino acids and their dipeptides were carried out. The effect of anharmonicity and intermolecular interaction (IMI) on the vibrational spectra of amino acids was considered.

VIBRONIC SPECTRA AND STRUCTURE OF EXITED STATES OF POLYATOMIC MOLECULES

Authors: Ten G. N., Baranov V. I.
The methods of determination of molecular model parameters in exited electronic states are considered. Structural-dynamic models polyatomic molecules are developed using a semi-empirical method of hybridized atomic orbitals. It is shown that the electronic-vibrational spectra make it possible to identify the tautomeric forms in different phases states, taking into account the intermolecular interaction.

Rotational Isomeric and Vibrational Spectra of Monomers and Dimers for Acrylic Acid

Authors: El’kin M. D., Erman E. A., Nuralieva D. M.

In frame of method DFT/b3LYP modelling calculation of geometrical structure and vibrational spectra for monomers and dimmers of trans- and cis- isomers of acrylic acid are carried out. The influence of anharmonic resonance effects and intermolecular interection on state and intensities of bands in IR and Raman spectra are researched.