Abstract
AbstractAb initio molecular orbital theory with the STO‐3G basis set is used to examine both charge and energy interactions in a series of meta‐ and para‐substituted phenylborate anions and toluenes. Comparison of the results is made with data for substituted anilinium cations. It is concluded that whereas NH is a powerful σ acceptor, with essentially no π interaction, BH is primarily a π donor, and, to a slight extent only, a π donor. CH3 is indicated to be both a weak σ and π donor. Energies of interaction of BH and NH with a series of substituents are an order of magnitude larger than corresponding values for CH3. Interaction energies for BH are of opposite sign to those for NH. The results may be understood qualitatively using perturbation molecular orbital (PMO) theory.
Published Version
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