DFT method

Modeling of Structure and Vibration Spectra for Oxygen Substituted Compounds. 1. Spirits

Authors: El’kin P. M., Shalnova T. A., Grechuhina O. N.

The article describes the methods of accounting of anharmonic resonancies in structural dynamic models oxygen substituted compounds on the example of methanole.

IR Spectra of Triphenyl Phosphite and Their Interpretation by Molecular Modeling

Authors: Babkov L. M., Davydova N. A., Ivlieva I. V.

Background and Objectives: IR spectra of triphenyl phosphite (TPhPh) were measured in liquid (at 320 K), glassy and glacial phases and in hexagonal (metastable) and monoclinic (stable) crystal phases at 12 K. The observed differences in the spectra is a consequence of the implementation of the conformers of different types in the sample. To substantiate this hypothesis, structurally dynamic models of the three most probable conformers (I –III) were built. The conformers are different in angles of rotation of the phenyl rings around the C-O bonds.