Calcul théorique des énergies de divers arrangements géométriques de la molécule (η5-C5H5)2TiCl2 |
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| Authors: | Denise Leclerc Thérèse Marey Jean Tirouflet Jean Arriau |
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| Affiliation: | Laboratoire de Polarographie Organique (LA 33 associé au CNRS), Faculté des Sciences Gabriel, 2100 DijonFrance;Laboratoire de Chimie Structurale, Institut Universitaire de Recherche Scientifique, Avenue Philippon, 64016 PauFrance |
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| Abstract: | The molecular energy of the complex (η5-C5H5)2TiCl2 has been calculated for experimental geometry and for several hypothetical forms by a semi-empirical CNDO/2 approach. The energy difference between experimental (quasi-tetrahedral) geometry and a planar geometry is ca. 20 kcal mol?1. This difference is sufficiently high to explain the difficulty of the inversion process. |
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