Premium
Experimental and theoretical studies of the vibrational spectra of 3,3,6,6‐tetramethyl‐1,2,4,5‐tetroxane
Author(s) -
Jubert A. H.,
Diez R. Pis,
Cafferata L. F. R.
Publication year - 1999
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/(sici)1097-4555(199906)30:6<479::aid-jrs400>3.0.co;2-l
Subject(s) - conformational isomerism , raman spectroscopy , density functional theory , chemistry , computational chemistry , molecule , wavenumber , spectral line , molecular physics , molecular vibration , molecular dynamics , physics , quantum mechanics , organic chemistry
Spectroscopic and theoretical studies of 3,3,6,6‐tetramethyl‐1,2,4,5‐tetroxane are presented. Molecular dynamics calculations were performed to scan the conformational space of the molecule. Density functional calculations were carried out on the stable conformers to obtain a better description of molecular geometries and total energy differences. Raman and IR spectra were recorded and assigned by comparison with harmonic vibrational wavenumbers obtained within the density functional framework and with current literature values. Copyright © 1999 John Wiley & Sons, Ltd.