6533b85ffe1ef96bd12c1338

RESEARCH PRODUCT

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

Rafael BallesterosBelén AbarcaJosé ElgueroVíctor L. CruzIbon AlkortaFernando Blanco

subject

DeprotonationComputational chemistryChemistryOrganic ChemistryDrug DiscoveryAtoms in moleculesTriazolopyridineProtonationRing (chemistry)BiochemistryIsomerizationElectron localization functionNatural bond orbital

description

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.

yearjournalcountryeditionlanguage
2008-12-01
10.1016/j.tet.2008.09.064http://hdl.handle.net/10261/66400