COMPUTATIONAL STUDIES ON CAGE/NON-CAGE STRUCTURES OF OCTACARBORANE DIANION SERIES

Only cage structures of octacarborane have been reported in the literature, some stable non-cage structures for the same have been found for the first time in this work. A complete isoelectronic dianion series of carboranes of B₈H₈²- have been investigated, each time a B-H unit being replaced by a bare carbon hence forming a dianion series of general formula C_nB_8-nH_8-n^2- (n=1-8). The work has been carried out using Gaussian98 software at Hartree-Fock and DFT levels using 6-31G basis sets both with and without polarization functions.