Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5225094 | Tetrahedron | 2008 | 9 Pages |
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.
Graphical abstractDownload full-size image
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Fernando Blanco, Ibon Alkorta, José Elguero, VÃctor Cruz, Belén Abarca, Rafael Ballesteros,