Article ID Journal Published Year Pages File Type
5389070 Chemical Physics Letters 2007 9 Pages PDF
Abstract
Substituent effects on proton transfer from the phenolic moiety to water in [p-XC6H4OH-(H2O)n]+ clusters (X = N(CH3)2, NH2, OH, H, CN, CF3, NO2; n = 1-3) were investigated by density functional theory. Proton transfer to water occurs only for a minimum of three water molecules. Anharmonic vibrational frequencies associated with the proton transfer coordinate are correlated with Hammett parameters.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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