ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
An attempt is made to refine the physical background underlying qualitative quantum-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 Woodward-Hoffmann rules and the effects of conjugated substitutents as theorems for a Hückel 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560170303
