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 originale | Inglese |
---|---|
pagine (da-a) | 1993-2000 |
Numero di pagine | 8 |
Rivista | Journal of Computational Chemistry |
Volume | 18 |
Numero di pubblicazione | 16 |
DOI | |
Stato di pubblicazione | Pubblicato - 1997 |
Pubblicato esternamente | Sì |