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A comparative study by AM1, PM3 and ab initio HF/3-21G methods on the structure and reactivity of monosubstituted carbanion 1,2,4-triazolium ylides |
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| Authors: | G. G. Surpateanu G. Vergoten G. Surpateanu |
| Affiliation: | a CRESIMM Centre de Recherche et Etudes en Simulations et Modélisation Moléculaires, UMR 8576 CNRS, Université des Sciences et Technologies de Lille, Bâtiment C8, 59655 Villeneuve D'Ascq Cedex, France b Laboratoire de Synthèse Organique et Environnement, E.A. 2599, Université du Littoral, Maison de la Recherche en Environnement Industriel de Dunkerque (MREID), 145 Avenue Maurice Schumann, 59140 Dunkerque, France |
| Abstract: | A full conformational analysis of six 1,2,4-monosubstituted carbanion 1,2,4-triazolium ylides 4 a–f was performed using AM1, PM3 and HF/3-21G methods. The C-type conformers were found as the most stable structures by these different methods. This study also includes a qualitative estimation of the chemical behavior of triazolium ylides 4 a–f as nucleophilic agents on the level of ylide carbon atoms. The ab initio 3-21G method seems to be the most suitable in the characterization of these molecular systems. |
| Keywords: | AM1 method PM3 method Ab initio method |
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