Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5389070 | Chemical Physics Letters | 2007 | 9 Pages |
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
Authors
Hugo F.M.C. Martiniano, Benedito J. Costa Cabral, José A. Martinho Simões,