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MINDO/3 Calculation of carbocation heats of formation

โœ Scribed by J. Milton Harris; Steven G. Shafer; S. D. Worley

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
450 KB
Volume
3
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

Abstract

Heats of formation calculated by MINDO/3 are reported for 42 carbocations for which experimental heats of formation have been published. Errors associated with these calculations can be large, with an overall range of ยฑ13 kcal/mol. Correction of systematic errors in the MINDO/3 calculations by means of hydrocarbon models and isodesmic relationships results in a reduction in the range of errors to ยฑ8 kcal/mol. Comparison with experimental heats of reaction of hydride transfer equilibria minimizes experimental errors and gives an average absolute error of 2 kcal/mol with a range of ยฑ3 kcal/mol.

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