Pyramidal Structures with a B3H6 Ring. Possibility of Terminal Hydrogens opposite the Capping Group

Abstract

Ab initio molecular orbital studies on a series of pyramidal B 3 H 6 X structures (X=NH + , N, CH, BH - , P, PH + SiH, NO, PO, Co(CO) 3 ) indicate that, for structures where X=NH + , N, and NO, the terminal hydrogens (H t ) of the basal B 3 H 6 ring are toward the direction of the capping group. In contrast, the H t 's are found to be away from the capping group for X=CH, BH - , P, PH + , SiH, PO, and Co(CO) 3 . All structures except that of B 4 H 7 - are calculated to be minima