| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391121 | Chemical Physics Letters | 2006 | 4 Pages |
Abstract
Conformational analysis of 2,2â²-dinitrobiphenyl (DNBP) performed at the B3LYP/6-31G level of theory has shown that the most stable form in vacuo is the conformer with the torsional angle of Ï = 81.6°. The theoretical simulations and the experimental dipole moments measurements have revealed that the molecular geometry of DNBP is distinctly modified by the medium. The torsional angle Ï gradually decreases with increasing dielectric permittivity of the solvent.
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Authors
R. Ramaekers, J. PajÄ
k, G. Maes, Z. PaweÅka,