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On the validity range of the qualitative theory of chemical reactivity

โœ Scribed by M. V. Basilevsky; N. N. Weinberg

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
732 KB
Volume
17
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Abstract

An attempt is made to refine the physical background underlying qualitative quantumโ€chemical concepts that are an essential component of the modern theory of chemical reactivity. The energy of electron delocalization in a transition state (stabilization energy, SE) is used as a measure of chemical reactivity. Using Coulson's integral representation for bond order matrix enables one to present the Woodwardโ€“Hoffmann rules and the effects of conjugated substitutents as theorems for a Hรผckel SE in alternant systems. A part of the results are extended to heteroatomic systems. The validity of the present treatment is discussed in terms of the SCF PPP theory.

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