THE STRUCTURE AND VIBRATIONAL-SPECTRUM OF ALLENE OXIDE

Authors
HESS BA CHA JK
Citation
Ba. Hess et Jk. Cha, THE STRUCTURE AND VIBRATIONAL-SPECTRUM OF ALLENE OXIDE, Journal of molecular structure. Theochem, 100(1), 1993, pp. 11-14
Citations number
14
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
100
Issue
1
Year of publication
1993
Pages
11 - 14
Database
ISI
SICI code
0166-1280(1993)100:1<11:TSAVOA>2.0.ZU;2-C
Abstract
An ab initio study of the structure and vibrational spectrum of allene oxide and three of its isotopomers has been carried out (MP2/6-31G). A comparison of the computed spectra with the experimental spectra re ported previously (K.A. Singmaster and G.C. Pimentel, J. Mol. Struct., 194 (1989) 215) confirms the assignment of four bands attributed to a llene oxide.