Original scientific paper

An HMO »Extended« Free Valence Index and its Application

H. Villar ; Instituto de Investigaciones Fisicoquimicas Teoricas y Aplicadas (INIFT A). Casina de Correo N2 16, Sucursal. N2 4, 1900-La Plaui, Argentina
A. L. Capparelli ; Instituto de Investigaciones Fisicoquimicas Teoricas y Aplicadas (INIFT A). Casina de Correo N2 16, Sucursal. N2 4, 1900-La Plaui, Argentina
A. Spina ; Laboratorio de Fisica Teorica, Departamento de Fisica, Facultad de Ciencias Exactas, Universidad Nacional de La Piata, Casilla de Correo N2 67, 1900-La Plaui, Argentina

Abstract

An extended free valence index defined in the HMO framework
and its modification is presented . It has been applied to several molecules containing heteroatoms and non-benzenoid systems,
where the classical free valence index fails in predicting the reactivity positions. This index gives, by direct inspection, the most probable positions for electrophilic (ES) and nucleophilic (NS) substitutions.

Keywords

Hrčak ID:

177365

URI

https://hrcak.srce.hr/177365

Publication date:

20.6.1986.

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