The effect of solvent on the internal rotation of formamide: an ab initio study using a polarizable continuum model

✍ Scribed by Anthony J. Duben; Stanislav Miertuš

• Publisher: Elsevier Science
• Year: 1982
• Tongue: English
• Weight: 343 KB
• Volume: 88
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(82)83032-7

✦ Synopsis

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 calculated by addmg dtspersion and c&t&on terms to the electroslatic energy.