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Catalytic and bulk solvent effects on proton transfer: Formamide as a case study
Author(s) -
Adamo Carlo,
Cossi Maurizio,
Barone Vincenzo
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199712)18:16<1993::aid-jcc4>3.0.co;2-h
Subject(s) - formamide , solvent , chemistry , solvent effects , tautomer , proton , kinetic energy , thermodynamics , computational chemistry , catalysis , organic chemistry , physics , quantum mechanics
Structural, thermodynamic, and kinetic aspects of the tautomerization of formamide through direct and solvent‐assisted proton transfer have been investigated. Both specific and bulk effects of the solvent play a role in determining the overall result so that only a mixed discrete‐continuum model is sufficiently reliable. Structural modifications induced by the solvent are significant, but have only a slight effect on thermodynamic and kinetic quantities. The same remarks apply to the vibrational shifts induced by the solvent. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 : 1993–2000, 1997