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Hunting Chemistry with Henry Bent (pp. 265-279) $50.00
Authors:  Frank Weinhold
We briefly review how certain important qualitative chemical bonding concepts introduced by Henry Bent are reflected in the theory, development, and applications of Natural Bond Orbital (NBO) analysis of numerical wavefunctions. We discuss specifically the concepts underlying Bent’s rule, general donor-acceptor interactions, and the “exclusive” character that distinguishes localized NBO-based description from conventional molecular orbital (MO) description of chemical bonding interactions. As specific examples of NBO vs. MO analysis in action, we consider the interesting bonding enigmas presented by diverse monomeric and dimeric isomers of CH2B2 and CH2Al2, which have provoked expression of opposing viewpoints from distinguished MO theorists in the recent literature, as well as detailed commentary from Henry Bent himself. For the critical allene- vs. carbene- vs. carbone-type disagreements regarding monomeric CH2B2 isomers, we present details of the “natural Lewis structure” and its resonance-type corrections (at B3LYP/6-311++G** computational level) to show the relationship to contentious MO-based characterizations as well as to localized bonding and resonance-type donor-acceptor concepts that are idealized in Bent’s pedagogical valence sphere model. 

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Hunting Chemistry with Henry Bent (pp. 265-279)