Catalytic and bulk solvent effects on proton transfer: Formamide as a case study

Carlo Adamo, Maurizio Cossi, Vincenzo Barone

Risultato della ricerca: Contributo su rivistaArticolo in rivistapeer review

Abstract

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.

Lingua originaleInglese
pagine (da-a)1993-2000
Numero di pagine8
RivistaJournal of Computational Chemistry
Volume18
Numero di pubblicazione16
DOI
Stato di pubblicazionePubblicato - 1997
Pubblicato esternamente

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