Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm^-1 for Methyloxirane and Methylthiirane.

ABSTRACT: Vibrational circular dichroism (VCD) spectra and the corresponding IR spectra of the chiral isomers of methyloxirane and of methylthiirane have been reinvestigated, both experimentally and theoretically, with particular attention to accounting for anharmonic corrections, as calculated by the GVPT2 approach. De novo recorded VCD spectra in the near IR (NIR) range regarding CH-stretching overtone transitions, together with the corresponding NIR absorption spectra, were also considered and accounted for, both with the GVPT2 and with the local mode approaches. Comparison of the two methods has permitted us to better describe the nature of active "anharmonic" modes in the two molecules and the role of mechanical and electrical anharmonicity in determining the intensities of VCD and IR/NIR data.

SUBMITTER: Fuse M 

PROVIDER: S-EPMC9527749 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature