Croatica Chemica Acta, Vol. 49 No. 4, 1977.
Original scientific paper
New Applications of the Dewar Index
I. Gutman
; »Ruder Boskovic« Institute, P.O.B. 1016, 41001 Zagreb, Croatia, Yugoslavia
Abstract
It is demonstrated that the Dewar index D plays an important
role also in non-perturbative MO theory. Approximate topological
formulas are derived for the stability of a heteroconjugated molecule
relative to its parent hydrocarbon (eq 12), the self-polarizability
of an atom (eq 13) and the atom localization energy (eq 16). All
three quantities are shown to depend on D.
These relations hold for alternant systems only. Their numerical
reliability is also studied.
Keywords
Hrčak ID:
196116
URI
Publication date:
26.4.1978.
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