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

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.