Theoretical Investications on Geometric and Electronic Structure, Bonding and Spectral Properties of Dimolybdaboranes (CpMo)<sub>2</sub>B<sub>5</sub>H<sub>8</sub> X (X = H, OH, OC<sub>6</sub>H<sub>5</sub>)

Abstract

Density Functional Theory calculations are used to address both the geometrical and electronic structural features, bonding and magnetic properties of the group 6 dimetallaboranes which includes, dimolybedaboranes of the type (CpMo)<sub>2</sub>(B<sub>5</sub>H<sub>9</sub>) (1), and its derivatives (CpMo)<sub>2</sub> (B<sub>4</sub> H<sub>8</sub> X) (X = OH (2), OC<sub>6</sub>H<sub>5</sub> (3)). Compound (CpMo)<sub>2</sub>B<sub>5</sub>H<sub>9</sub> (1) is experimentally known and compounds 2 and 3 are new molybdenum analogues. DFT (BP86/TZVP) computed metrical parameters and electronic and spectral properties are in good agreement with the experimental values of related clusters and suggest the stability and possible synthesis of new clusters (CpMo)<sub>2</sub>(B<sub>4</sub>H<sub>8</sub>OH) 2 and CpMo)<sub>2</sub> (B<sub>4</sub>H<sub>8</sub>OPh) 3.