Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science
RESEARCH ARTICLE

CNDO/2 Calculations for Organohalides

TH Spurling and DA Winkler

Australian Journal of Chemistry 39(2) 233 - 237
Published: 1986

Abstract

A CNDO/2 parameterization for performing semiempirical molecular orbital calculations for organic molecules containing bromine and iodine is presented; the results are superior to those from other parameterizations, and generally agree with ab initio calculations and experiment.

http://dx.doi.org/10.1071/CH9860233

© CSIRO 1986


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