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Semi-empirical study of a set of 2-(2′-hydroxyphenyl)benzazoles using the polarizable continuum model

✍ Scribed by Rodrigo S. Iglesias; Paulo F.B. Gonçalves; Paolo R. Livotto

Book ID
108312023
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
208 KB
Volume
327
Category
Article
ISSN
0009-2614

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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 Miertuš 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 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