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Failure of the CNDO/2 method for predicting the conformations in some systems with “localized” bonds

✍ Scribed by A. Veillard

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 307 KB
Volume: 33
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)85443-1

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✦ Synopsis

Results from the literature show that the CND0/2 method fails to represent adequately the conformational properties of the molecules &A-BH,, and their substituted derivatives, when both atoms A and B bezr one or two lone pairs. This % in contradicticn with the cIaim that the CNDO/2 method isg~rrcrall~' valid for molecules which may bc considered as having only "localized" bonds.

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