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Título: | [1,2,3]Triazolo[1,5-a]pyridines. A theoretical (DFT) study of the ring-chain isomerization |
Autor: | Blanco, Fernando CSIC; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID; Cruz, Víctor L. CSIC ORCID; Abarca, B.; Ballesteros, R. | Fecha de publicación: | 2008 | Editor: | Pergamon Press | Citación: | Tetrahedron 64: 11150- 11158 (2008) | Resumen: | The ring opening isomerization of [1,2,3]triazolo[1,5-a]pyridines to the corresponding 2-pyridyl derivatives has been studied by means of DFT calculations at the B3LYP/6-31+G(d,p) computational level. The effect of the substitution as well as those of protonation, deprotonation, and lithiation on different positions has been studied. The electronic characteristics of the optimized structures have been analyzed by means of the Atoms In Molecules (AIM), Electron Localization Function (ELF), Molecular Electrostatic Potential (MEP), and Natural Bond Orbital (NBO) methodologies. © 2008 Elsevier Ltd. All rights reserved. | Versión del editor: | http://dx.doi.org/10.1016/j.tet.2008.09.064 | URI: | http://hdl.handle.net/10261/66400 | DOI: | 10.1016/j.tet.2008.09.064 | Identificadores: | doi: 10.1016/j.tet.2008.09.064 issn: 0040-4020 |
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