Izvestiya of Saratov University.
ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)

vibrational spectra

Vibrational Spectra фnd Structural Dinamic Models of Gb-, Gd-, Gf-Agents

An analysis of vibrational spectra of sarine, sorine, cyclosarine (GA-, GB-,GD-, GF-Agents) is carried out by the method DFT/B3LYP in the anharmonic approximation. It is possible to use the second order of anharmonic theory of vibrational spectra for the predictional calculation in phosphororganical compounds.

Vibrational Spectra of Benzophenone Conformers

In limits DFT B3LIP/ 6-31G* method have been analyse of geometrical structure and vibrational spectra of possible conformers of benzophenone.

Structural-dinamics Models and Spectral Identification of Monohydroxysubstituted Flavone

On based of the calculations for parameters of adiabatic potential by method DFT/b3LYP are proposed the structural-dinamics models for monohydroxyflavones. The indications of spectral identification are revealed.

System’s Analysis of Vibrational Spectra in Dimmers of 5X-Substituted Uracile

On based of method DFT/b3LYP for parameters of adiabatic potential for the substituted 5X-uraciles (X = CH3, NH2, F, Cl) the theory of characteristic vibration for monomers and dimmers for the regarded class biomolecules are constructed. The indications of spectral identification for dimmers with strong hydrogen bonds are revealed.

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

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.

Modeling of Vibrational Spectra of L-tryptophan in Condensed States

Background and Objectives: This work is devoted to the interpretation of IR and Raman spectra of Trp in the condensed states. For this purpose, we calculated the complexes in the zwitterionic form of Trp with the water molecules. Obtained results allow us to determine the influence of hydrogen bonds on the vibrational spectra of Trp in the aqueous solution and solid state.

Vibrational Spectra and Structure of Spinohromes

Modeling calculations of geometric structure and vibrational spectra for spinazarin, ethylspinazarin, echinochrom is carried.

Modelling Calculations of Vibrational Spectra for Substituted Benzoic Acid

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

Structure-Dinamic Modeles of Cyclopropane and Cyclopentene

Fashionable calculations of geometric and vibrational spectra of cyciopentane and cyclopentene are carried out. Nonplanar conformation for five-member cycle of molecule is cofirmed.

The Display of Intermolecular Interaction in Uracil Dimmers

The model calculations of possible uracil dimmers vibration spectra by density functional method done. The intermolecular interaction mechanism have been by using ab initio quantum calculations of geometrical parameters and adiabatic potentials proposed.