Theoretical investigation of the molecular properties of PtBO and PdBO

Abstract

The molecular properties of the ground and low-lying excited states of PtBO and PdBO were calculated using density functional theory and high-level ab initio methods. Spin-orbit coupling was also considered to identify the true ground states of PtBO and PdBO using the state-interaction approach. PBE0 gives reasonable performances for calculating the molecular properties of PtBO and PdBO. The ground states of PtBO and PdBO are the 2Δ5/2 and 2Σ+1/2 states, respectively. According to the calculated results, BO has a deficient π interaction character compared with CN.