Theory of Polyhedral Molecules. III. Population Analyses and Reactivities for the Carboranes

Abstract

Population analyses of the molecular orbitals of the polyhedral carboranes, BN—2C2HN, are computed. All the geometrical isomers of the trigonal, tetragonal, pentagonal bipyramid, and the icosahedron geometries are analyzed, and predictions made of the reactivities of these compounds and their derivatives. A comparison is also made between an LCAO-MO charge distribution and one derived from the three-center bond formalism.