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DFT Study of Solvent Effects for Some Organic Molecules Using a Polarizable Continuum Model

✍ Scribed by Ying Wang; Xinlu Cheng; Xiangdong Yang; Xiong Yang


Book ID
106429867
Publisher
Springer US
Year
2006
Tongue
English
Weight
142 KB
Volume
35
Category
Article
ISSN
0095-9782

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The effect of solvent on the internal ro
✍ 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