✦ LIBER ✦

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

✍ Scribed by Steven R. Kass

Book ID: 102878410
Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 660 KB
Volume: 11
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540110112

No coin nor oath required. For personal study only.

✦ Synopsis

Acidities of 32 hydrocarbons have been calculated using MINDOI3, 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.

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