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Solvent Effects on trans/gauche Conformational Equilibria of Substituted Chloroethanes: a Polarizable Continuum Model Study

✍ Scribed by Cappelli, Chiara; Corni, Stefano; Tomasi, Jacopo

Book ID
118061642
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
85 KB
Volume
105
Category
Article
ISSN
1089-5639

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The effect of solvent on the internal ro
The effect of solvent on the internal rotation of formamide: an ab initio study using a polarizable continuum model
✍ Anthony J. Duben; Stanislav MiertuΕ‘ πŸ“‚ Article πŸ“… 1982 πŸ› Elsevier Science 🌐 English βš– 343 KB

The effect of solvent on the barrier to mlemal rotation of formamide has been studied using an ab inr110 4.31G method coupled with a polarizable Continuum model. The trend of inc~easmg rotatron barrier with mneasing solvent dielectric canstant is reproduced. Co~ofmational free energies were calculat