Structural relationships among two vertex sharing macropolyhedral boranes

Abstract

Various two vertex sharing macropolyhedral boranes were computed at the B3LYP/6-311 + G**//B3LYP/6-31G* level of theory to determine the preferred fragments for the thermodynamically most stable isomers. These are nido-10 and arachno-9 vertex fragments for neutral macropolyhedral boranes. The thermodynamically most stable isomers of the nido:nido-, arachno:nido- and arachno:arachno-macropolyhedral borane classes are structurally related to each other by the successive removal of one open face vertex as in the case of simple polyhedral boranes. For these classes, the stabilities of the thermodynamically most stable macropolyhedra relative to isomeric simple polyhedra follow similar trends with respect to the number of skeletal electrons.