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Theoretical conformational analysis of some hydroxyazoic dyes |
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| Authors: | Annick Goursot Patrice Jacques Jean Faure |
| Institution: | Laboratoire de Photochimie Générale, Equipe de Recherche Associée au CNRS no. 386, Ecole Supéieure de Chimie de Mulhouse, 3, rue Alfred Werner, 68093, Mulhouse Cedex, France |
| Abstract: | The optimum structures of p-hydroxy azobenzene, 4-phenyl azo 1-naphthalene and 4-phenyl azo 1-napthol are determined theoretically using the quantum mechanical MO method PCILO. The conformational minima are obtained by simultaneous optimization of the geometric parameters. The conformers equilibria and their temperature dependence, suggested by experimental dipole moments results, are discussed on the basis of our PCILO calculations. |
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