|
|||||
|
|
[1,2,3]Triazolo[1,5-a]pyridines. A theoretical (DFT) study of the ring-chain isomerization |
|
| Authors: | Fernando Blanco Ibon Alkorta Víctor Cruz Rafael Ballesteros |
| Institution: | a Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain b Instituto de Estructura de la Materia, CSIC, Serrano 113 bis, E-28006 Madrid, Spain c Departamento de Química Orgánica, Facultad de Farmacia, Universidad de Valencia, Avda. Vicente Andrés Estellés s/n, E-46100 Burjassot, Valencia, Spain |
| Abstract: | The ring opening isomerization of 1,2,3]triazolo1,5-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. |
| Keywords: | Triazolopyridine Isomerization Substituent effects Protonation Deprotonation Lithiation |
| 本文献已被 ScienceDirect 等数据库收录！ | |