Hydrocarbon acidities calculated with MINDO/3, MNDO, and AM1

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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.

Original languageEnglish (US)
Pages (from-to)94-104
Number of pages11
JournalJournal of Computational Chemistry
Volume11
Issue number1
DOIs
StatePublished - Jan 1 1990

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