| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391242 | Chemical Physics Letters | 2006 | 6 Pages |
Abstract
The N-phenylformamide biomolecule has been investigated by ab initio calculations in order to study the conformational flexibility and the relative energy between the E and Z conformers. By following a systematic methodology, the MP2/VTZ level of the theory was found to provide accurate molecular parameters. The controversy on the relative energy value has been theoretically and experimentally resolved.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Juan-Ramon Aviles Moreno, Denis Petitprez, Thérèse R. Huet,