CARBONYL-COMPOUNDS OF BORON AND THEIR ISOMERS

Authors
SKANCKE A LIEBMAN JF
Citation
A. Skancke et Jf. Liebman, CARBONYL-COMPOUNDS OF BORON AND THEIR ISOMERS, Journal of physical chemistry, 98(50), 1994, pp. 13215-13220
Citations number
42
Categorie Soggetti
Chemistry Physical
Journal title
Journal of physical chemistry → ACNP
ISSN journal
00223654
Volume
98
Issue
50
Year of publication
1994
Pages
13215 - 13220
Database
ISI
SICI code
0022-3654(1994)98:50<13215:COBATI>2.0.ZU;2-X
Abstract
We present in this study quantum chemical calculations (MP2/6-31G(not asymptotic to)//MP2/6-31G(not asymptotic to)) for, and qualitative mod els of, the structure and energetics of BCO, HBCO, H2BCO, and H3BCO as well as some of their isomers. Unexpected spin states and rings accom pany classical species.