Localized Molecular Orbitals for Polyatomic Molecules. II. Structural Relationships and Charge Distributions for Open Boron Hydrides and Ions.

摘要

The wave functions are analyzed in terms of the ground state charge distribution. Mulliken overlap populations, atomic and group charges, dipole moments, and ionization potentials are presented for these molecules. Reactivity predictions are compared for electrophilic and nucleophilic attack at boron based on three different criteria: inner shell eigenvalues, group charges, and population sums over the highest occupied molecular orbitals. Localized molecular orbitals (LMO's) obtained using the Boys criterion are reported.