Premium
Experimental and theoretical study of the vibrational spectra of the 3,3,6,6,9,9‐hexamethyl‐1,4,7‐cyclononatriperoxane molecule
Author(s) -
Jubert A. H.,
Pis Diez R.,
Castro E. A.,
Canĩzo A. I.,
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(199901)30:1<45::aid-jrs342>3.0.co;2-c
Subject(s) - raman spectroscopy , chemistry , molecule , basis set , ab initio , computational chemistry , spectral line , molecular orbital , displacement (psychology) , molecular physics , ab initio quantum chemistry methods , potential energy , atomic physics , density functional theory , physics , quantum mechanics , organic chemistry , psychology , psychotherapist
Experimental and theoretical studies of the title molecule werecarried out to analyse its preferential conformation according to theusual energetic criteria and also examine its IR and Raman spectra.Molecular orbital calculations were performed via the semiempiricalAM1 and PM3 methods and ab initio calculations were performedemploying the 6–311G(d,p) basis set. Raman and IRspectral data were assigned by comparison with calculated theoreticalvalues, potential energy distribution in terms of displacementinternal coordinates and by comparison with literature values.Copyright © 1999 John Wiley & Sons, Ltd.