Theoretical investigation of the molecular properties of PtBO and PdBO

Publication date: Available online 11 March 2017 Source:Computational and Theoretical Chemistry Author(s): Jiwon Moon, Joonghan Kim 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. Graphical abstract

Source: Computational and Theoretical Chemistry - March 11, 2017 Category: Chemistry Source Type: research