MODELING OF IR SPECTRA OF CYCLOHEXANOL IN ANHARMONIC APPROXIMATION
Lev M.Babkov1, Nadezda A.Davydova2;1Saratov State University, Saratov, Russia,
2Institute of Physics NAS of Ukraine, Kiev
Abstract
Using the density functional theory method in the B3LYP/6–31G(d) hybrid functional approximation, structural-dynamic models of cyclohexanol conformers were constructed in harmonic anharmonic approximations. The IR spectra of cyclohexanol measured in the range 400-4000 cm-1 in crystalline phases are interpreted on the basis of simulation results.
Speaker
L.M.Babkov
Saratov State University
Russia
Discussion
Ask question
