Journal of Physical Chemistry, Vol.98, No.50, 13215-13220, 1994
Carbonyl-Compounds of Boron and Their Isomers
We present in this study quantum chemical calculations (MP2/6-31G(not asymptotic to)//MP2/6-31G(not asymptotic to)) for, and qualitative models of, the structure and energetics of BCO, HBCO, H2BCO, and H3BCO as well as some of their isomers. Unexpected spin states and rings accompany classical species.