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Electrostatic potential for some non-spherical organic molecules: An oblate-spheroidal dipolar approximation |
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| Authors: | Claude Décoret Bernard Tinland Jean-Louis Royer Monique Aubert-Frécon |
| Institution: | (1) Laboratoire de Cristallographie et minéralogie, Bât. 721, 69622 Villeurbanne, France;(2) Laboratoire de Synthèse organique et de Chimie organique appliquée Bât. 308, 69622 Villeurbanne, France;(3) Laboratoire de Chimie-Physique, Institut National des Sciences Appliquées, Bât. 404, 69621 Villeurbanne Cédex, France |
| Abstract: | A spheroidal dipolar expansion is used for the determination of the electrostatic potential due to three non-spherical organic molecules: to-luene, phenol and cyclohexanone. The agreement of experimental facts with the prediction of the most probable reactive sites on each molecule deduced from calculated equipotential maps is discussed. |
| Keywords: | Electrostatic potential Non-spherical molecules |
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