On the validity range of the qualitative theory of chemical reactivity | Zendy

Basilevsky M. V. | Zendy; Weinberg N. N. | Zendy

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On the validity range of the qualitative theory of chemical reactivity

Author(s) -

Basilevsky M. V.,

Weinberg N. N.

Publication year - 1980

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560170303

Subject(s) - delocalized electron , reactivity (psychology) , electron delocalization , quantum chemical , computational chemistry , representation (politics) , chemistry , chemical bond , range (aeronautics) , conjugated system , theoretical physics , statistical physics , chemical physics , physics , molecule , materials science , organic chemistry , medicine , alternative medicine , pathology , politics , political science , law , composite material , polymer

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.

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