intermolecular interection

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.

Interpretaion of Vibrational State for Trinitrophenol Isomers and Conformers

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

On the base of modeling calculations of geometric and electronic structure for trinitrophenol the interpretation of vibrational spectra are propoused.

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.