Title of article :
A theoretical study of the effect of copper(I) chloride on the azido/tetrazole isomerism
Author/Authors :
Fernando Blanco، نويسنده , , Ibon Alkorta، نويسنده , , José Elguero، نويسنده ,
Issue Information :
هفته نامه با شماره پیاپی سال 2011
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 :
5-Dipolar cycloaddition , DFT calculations , Click chemistry , Azido , CBS-QB3 , 1 , Tetrazole
Journal title :
Tetrahedron
Journal title :
Tetrahedron
