Theoretical Investications on Geometric and Electronic Structure, Bonding and Spectral Properties of Dimolybdaboranes (CpMo)2B5H8 X (X = H, OH, OC6H5)

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)2(B5H9) (1), and its derivatives (CpMo)2 (B4 H8 X) (X = OH (2), OC6H5 (3)). Compound (CpMo)2B5H9 (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)2(B4H8OH) 2 and CpMo)2 (B4H8OPh) 3.