CNDO/2 calculations for organohalides

Thomas Spurling; David Winkler

doi:10.1071/CH9860233

CNDO/2 calculations for organohalides

Thomas Spurling
, David Winkler

Research output: Contribution to journal › Article › Research › peer-review

2 Citations (Scopus)

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.

Original language	English
Pages (from-to)	233-237
Number of pages	5
Journal	Australian Journal of Chemistry
Volume	39
Issue number	2
DOIs	https://doi.org/10.1071/CH9860233
Publication status	Published - 1986
Externally published	Yes

Access to Document

10.1071/CH9860233

Cite this

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title = "CNDO/2 calculations for organohalides",

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. ",

author = "Thomas Spurling and David Winkler",

year = "1986",

doi = "10.1071/CH9860233",

language = "English",

volume = "39",

pages = "233--237",

journal = "Australian Journal of Chemistry",

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AU - Winkler, David

PY - 1986

Y1 - 1986

N2 - 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.

AB - 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.

U2 - 10.1071/CH9860233

DO - 10.1071/CH9860233

M3 - Article

SN - 1445-0038

VL - 39

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EP - 237

JO - Australian Journal of Chemistry

JF - Australian Journal of Chemistry

IS - 2

ER -