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Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates.

โœ Scribed by Fahmi Himo; Timothy Lovell; Robert Hilgraf; Vsevolod V. Rostovtsev; Louis Noodleman; K. Barry Sharpless; Valery V. Fokin


Publisher
John Wiley and Sons
Year
2005
Weight
30 KB
Volume
36
Category
Article
ISSN
0931-7597

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## Abstract The coordination number of various experimentally known Cu(I) compounds is studied using density functional theory. Various basis sets are tested, aiming to establish a reliable level for prediction of the coordination number of these and other Cu(I) complexes. It is found that most lev