Hydrocarbon acidities calculated with MINDO/3, MNDO, and AM1
- 1 January 1990
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 11 (1) , 94-104
- https://doi.org/10.1002/jcc.540110112
Abstract
Acidities of 32 hydrocarbons have been calculated using MINDO/3, MNDO, and AM1. All three semiempirical procedures have systematic errors and reproduce experimental acidities poorly. A linear correlation, however, does exist between the calculated and experimental results. Correction of the AM1 or MNDO acidities leads to good agreement with literature values even for acids, such as methane and ethylene, whose conjugate bases are small localized anions. Predictions for several hydrocarbons are given.Keywords
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