Theoretical study of the first step of SPLET mechanism: O–H bond cleavage in the mono-substituted benzoic acids

Publié en ligne: 05 déc. 2015

Pages: 120 - 125

DOI: https://doi.org/10.1515/acs-2015-0021

Mots clés

Proton affinity, B3LYP, M062X, IEF-PCM, SMD, benzoic acid derivatives

© Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava

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