vibrational spectra

The Display of Intermolecular Interaction in Uracil Dimmers

Authors: El’kin M. D., Dzhalmukhambetova E. A., Grechuhina O. N.

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.

Structure-Dinamic Modeles of Cyclopropane and Cyclopentene

Authors: El’kin M. D., Dzhalmukhambetova E. A.

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

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.

Vibrational Spectra and Structure of Spinohromes

Authors: El’kin M. D., Babkov L. M.

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

Modeling of Vibrational Spectra of L-tryptophan in Condensed States

Authors: Ten G. N., Glukhova O. Е., Slepchenkov M. М., Shcherbakova N. Е., Baranov V. I.

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.

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

Authors: El’kin P. M., Pulin V. F., Berezin V. I.

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

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.

Structural-dinamics Models and Spectral Identification of Monohydroxysubstituted Flavone

Authors: El’kin P. M., Shagautdinova I. T., Pulin V. F.

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.