CNDO/2 calculations for organohalides

Thomas Spurling, David Winkler

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2 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)233-237
Number of pages5
JournalAustralian Journal of Chemistry
Issue number2
Publication statusPublished - 1986
Externally publishedYes

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