A theoretical study of the effect of copper(I) chloride on the azido/tetrazole isomerism |
| |
| Authors: | Fernando Blanco Ibon AlkortaJosé Elguero |
| |
| Institution: | a University of Dublin, Trinity College, Molecular Design Group, Dublin 2, Ireland
b Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain |
| |
| Abstract: | B3LYP/6-31G(d), B3LYP/6-311++G(d,p), and CBS-QB3 calculations on the effect of CuCl on the azido/tetrazole isomerism have been performed. The cases of 2-azidopyridine and 2-azido-1H-imidazole have been selected as examples of heteroaromatic six- and five-membered rings. All minima and transition states have been characterized. |
| |
| Keywords: | Click chemistry 1 5-Dipolar cycloaddition Azido Tetrazole DFT calculations CBS-QB3 |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
