C-C double- and triple-bond formation from reactions of B atoms with CO: experimental and theoretical characterization of OBBCCO and OBCCBO molecules in solid argon.

Abstract

Reactions of boron atoms with CO molecules in solid argon form the following boron carbonyl species (which have been reported earlier): BCO, BBCO, OCBBCO, B(CO)2, and B4(CO)2. The OCBBCO molecule underwent a photochemical rearrangement where CO was activated to form the OBBCCO and OBCCBO molecules. The new molecules were identified on the basis of isotopic IR studies with 10B, 11B, 13C16O, 12C18O, and carbon dioxide mixtures in addition to comparison with quantum-chemical calculations of isotopic frequencies. Theoretical analyses showed that the OBBCCO and OBCCBO molecules are linear with C-C double and triple bonding, respectively, and lie at a much lower energy than the linear OCBBCO structure.