What dominant factors are responsible for the stability of monocyclic carbon boronyls–boron carbonyls mixed (BCO)6−n(CBO)n(n=0−6)?

Abstract

By combining group representation theory with density functional theory (DFT) investigations, we reveal that (BCO)[Formula: see text] systems have three nonoverlapping level sequences and the energy level diagrams in each level sequence have the same general arrangement of level. The stability of monocyclic carbon boronyl–boron carbonyl mixed clusters [(BCO)[Formula: see text](CBO)n] ([Formula: see text]–6) systems are theoretically investigated based on DFT. MO analysis reveals that the delocalized nature of delocalized [Formula: see text] valence orbitals within the –CBO groups is a key factor for the increase in the stability of (BCO)[Formula: see text](CBO)n([Formula: see text]–6) with increasing [Formula: see text]. The order of stability of (BCO)[Formula: see text](CBO)n([Formula: see text], 3 and 4) isomers is explained by recursion analysis at charge distribution. The determined order of stability is consistent with the energy order.