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

Population analyses of the molecular orbitals of the polyhedral carboranes, B_N—2C₂H_N, 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.