The effect of solvent on the internal rotation of formamide: an ab initio study using a polarizable continuum model |
| |
| Authors: | Anthony J. Duben Stanislav Miertuš |
| |
| Affiliation: | Chemistry Department, South Dakota School of Mines and Technology, Rapid City, South Dakota 57701, USA;Department of Analytical Chemistry, Slovak Technical University, Jánska 1, 880 37 Bratislava, Czechoslovakia |
| |
| Abstract: | The effect of solvent on the barrier to internal rotation of formamide has been studied using an ab initio 4-3IG method coupled with a polarizable continuum model. The trend of increasing rotation barrier with increasing solvent dielectric constant is reproduced. Conformational free energies were calculated by adding dispersion and cavitation terms to the electrostatic energy. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
