Abstract
In a previous section, we argued that stereoselection, as exemplified by the relative energetics of a Hückel versus a Möbius system, can be treated in a “qualitative” sense via HL theory. The hallmark of problems of this type is that both systems under comparison can be described by one and the same set of HL CW’s which are identically “connected”, the expressions of the energy and overlap matrix elements have identical form in the two systems under comparison in a one to one sense, and the final energy difference is due to a difference in the signs of the AO overlap integrals. As a result, the final answer does not depend on the precise numerical value attained by the critical variable, namely, the AO overlap integral, but, rather, it depends on whether this critical variable is positive, or negative. To put it crudely, in problems of this type, it is parity, i.e., the sign rather than magnitude of sij,which holds the key to the understanding of the problem. As a result, HL theory is “qualitatively” adequate.
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© 1982 Springer-Verlag Berlin Heidelberg
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Epiotis, N.D., Larson, J.R., Eaton, H.L. (1982). Why HL Theory Cannot Qualify as a General Theory of Chemical Bonding. In: Unified Valence Bond Theory of Electronic Structure. Lecture Notes in Chemistry, vol 29. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93213-7_11
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DOI: https://doi.org/10.1007/978-3-642-93213-7_11
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-11491-8
Online ISBN: 978-3-642-93213-7
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