Computational perspectives on the geometrical, electronic structure, stability, spectroscopic properties and B-H activation in metallaboranes of 1, 2-(Ƞ5-C5H5)2M2B4H6 (M = Co, Rh, Ir).

The six vertex closo-boranes having bridging hydrogens possess unique electronic structure and structural features. The molecular structure and electronic properties of metal substituted hexaboranes, 1, 2-(ƞ5-C5H5)2M2B4H6(M = Co (1), Rh (3), Ir (5)) and 1, 2-(ƞ5-C5(CH3)5)2M2B4H6 (M = Co (2), Rh (4) and Ir (6)) are explored at BP86/Def2-TZVP level of computation. The Mayer bond order (MBO), Frontier molecular orbital analysis (FMO) and electron localization function (ELF) analysis are also performed. The B-H activation at each vertex of 1, 2-(ƞ5-C5H5)2Co2B4H6with every probability has been investigated by using iodination and the results are analyzed by metrical parameters, chemical descriptors, ELF and MBO analysis. The ease of iodination at B2 and B4 than B1 and B3 improves the Co-Co interaction which is confirmed by bond order analysis.