[1,2,3]Triazolo[1,5-a]pyridines. A theoretical (DFT) study of the ring–chain isomerization

descriptionPublicationkeyboard_double_arrow_right Article 01 Dec 2008 English Publisher:Elsevier BVJournal:Tetrahedron, volume 64, pages 11,150-11,158 (issn: 0040-4020,

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Authors: Blanco, Fernando; Alkorta, Ibon; Elguero, José; Cruz, Víctor L.; Abarca, B.; Ballesteros, Rafael;

doi: 10.1016/j.tet.2008.09.064

handle: 10261/66400

[1,2,3]Triazolo[1,5-a]pyridines. A theoretical (DFT) study of the ring–chain isomerization

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Abstract

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.

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Related Organizations

Spanish National Research Council
Spain
Institute for the Structure of Matter
Spain
University of Valencia
Spain
Instituto de Química Médica
Spain

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