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Enthalpies of formation of carboxylic acids and proton affinities of carboxylate anions: a comparison of MNDO, AM1 and PM3

✍ Scribed by Christer B. Aakeröy

Book ID: 113257918
Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 559 KB
Volume: 281
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(93)87082-o

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## Abstract Heats of formation and net atomic charges of some 120 structures involving substituted phenols, anilines, and benzoic acids and the corresponding anions were calculated by MNDO, AM1, and PM3 semiempirical methods. The gas phase acidities of substituted phenols and anilines and the net a