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MINDO /3 Calculation of carbocation heats of formation
Author(s) -
Harris J. Milton,
Shafer Steven G.,
Worley S. D.
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030211
Subject(s) - mindo , standard enthalpy of formation , carbocation , isodesmic reaction , chemistry , hydrocarbon , thermodynamics , range (aeronautics) , standard enthalpy change of formation , thermochemistry , hydride , computational chemistry , molecule , organic chemistry , physics , materials science , hydrogen , composite material
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 ±13 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 ±8 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 ±3 kcal/mol.
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