Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method
✍ Scribed by Mineva, Tzonka; Russo, Nino; Sicilia, Emilia
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 219 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
An efficient version of the polarizable continuum model for solvation has been implemented in the Gaussian density-functional-based code called deMon. Solvation free energies of representative compounds have been calculated as a preliminary test. The hydration effects on the reaction profile of the Cl y q CH Cl ª ClCH q Cl y reaction and the thermodynamics of the 3 3
Menschutkin reaction have also been investigated. Finally, the conformational behavior of the 1,2-diazene cis᎐trans isomerization process in water was examined. Comparisons between the results obtained and the available experimental data and previous theoretical computations have been made.