The torsional potential of perfluoro n-alkanes: A density functional study
✍ Scribed by Röthlisberger, Ursula; Laasonen, Kari; Klein, Michael L.; Sprik, Michiel
- Book ID
- 115514130
- Publisher
- American Institute of Physics
- Year
- 1996
- Tongue
- English
- Weight
- 415 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.471023
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📜 SIMILAR VOLUMES
The internal rotation of 2,2Ј-bithiophene was investigated within the Ž . density functional theory DFT approach. Fully optimized DFT torsional potentials are Ž . compared with Møller᎐Plesset MP2 results which predict a fourfold potential with s-cis-and s-trans-gauche minima. DFT calculations fail i
The solvent-induced potentials of mean torsion of four short n-alkanes were obtained by a simple statistical method proposed by Robertus, Beme and Chandler and based on molecular dynamics simulation. It was shown that, unlike the gas phase, the water- induced C,-C&-C4 torsional profile is not transf