STUDIES ON THE NATURE OF CHEMICAL BONDING IN BORANES .3. THE STRUCTURE AND BONDING BEHAVIOR OF PYRAMIDAL B3H6X

Ab initio molecular orbital studies of pyramidal B3H6X structures (X = B2-, C-, N, H+, BH-, CH and NH+) indicate that, for structures where X = N,O+ and NH+, the terminal hydrogens (H-t) of the B3H6 ring are to ward the direction of the apical X. In contrast, the H-t are found to be away from the caping group for X = B2-, C-, BH- and CH. The binding energy of B3H6 ring with apical fragmentation X was calcutated.