Bond orders, valence indices and oxidation numbers of some isomeric chlorobenzenes

Document Type

Article

Publication Date

1-1-1987

Abstract

Bond orders, valence indices and oxidation numbers have been calculated for some isomeric chlorobenzenes at ab initio level using minimal basis set. A good correlation has been found between bond orders and Mulliken overlap populations. The ab initio computed bond orders and valence indices are pretty close to their corresponding classical values. The addition of the oxidation numbers of atoms in a neutral molecule was found to be zero, also in agreement with classical concepts. © 1987.

Identifier

45949123522 (Scopus)

Publication Title

Journal of Molecular Structure THEOCHEM

External Full Text Location

https://doi.org/10.1016/0166-1280(87)85059-5

ISSN

01661280

First Page

227

Last Page

232

Issue

C

Volume

151

This document is currently not available here.

Share

COinS