A theoretical study of the effect of copper(I) chloride on the azido/tetrazole isomerism

作者：Blanco Fernando^*; Alkorta Ibon; Elguero Jose

来源：Tetrahedron, 2011, 67(45): 8724-8730.

DOI：10.1016/j.tet.2011.09.027

• Click chemistry
• 1,5-Dipolar cycloaddition
• Azido
• Tetrazole
• DFT calculations
• CBS-QB3

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.

• 出版日期2011-11-11