The proton affinities of styrene,trsns-β-methylstyrene,and indene |
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| Authors: | Sherif A Kafafi Michael Meot-Ner Joel F Liebman |
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| Institution: | (1) Chemical Kinetics Division, National Institute of Standards and Technology (previously called National Bureau of Standards), 20899 Gaithersburg, Maryland, USA;(2) Department of Chemistry and Biochemistry, University of Maryland Baltimore County, 21228 Baltimore, Maryland, USA;(3) Present address: Department of Environmental Health Sciences, School of Hygiene and Public Health, the Johns Hopkins University, 21205 Baltimore, Maryland, USA |
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| Abstract: | We report experimental and theoretical AM1 proton affinities of styrene, -methylstyrenes, and indene. The computed AM1 proton affinities for the species of interest were in good agreement with the experimental values.trans--Methylstyrene was found to have a proton affinity slightly lower than that of styrene. This is an unusual result since methyl substitution in most classes of compounds increases the proton affinity by 2–4 kcal mol–1. The lower basicity oftrans--methylstyrene compared to styrene is due to the greater stabilizing effect of the methyl group in the neutral species compared to the cation. |
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