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

AuthorsBlanco, Fernando; Alkorta, Ibon ; Elguero, José ; Cruz, Víctor L. ; Abarca, B.; Ballesteros, R.
Issue Date2008
PublisherPergamon Press
CitationTetrahedron 64: 11150- 11158 (2008)
AbstractThe 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.
Publisher version (URL)http://dx.doi.org/10.1016/j.tet.2008.09.064
Identifiersdoi: 10.1016/j.tet.2008.09.064
issn: 0040-4020
Appears in Collections:(IQM) Artículos
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