【摘 要】
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The cleavage and functionalization of azoles C-H bonds have attracted considerable attention due to the promising transformation into valuable compounds[1].Recently we studied the reaction mechanism o
【机 构】
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Key Laboratory of Mesoscopic Chemistry of MOE,Institute of Theoretical and Computational Chemistry,S
论文部分内容阅读
The cleavage and functionalization of azoles C-H bonds have attracted considerable attention due to the promising transformation into valuable compounds[1].Recently we studied the reaction mechanism of thiazoles with THF using density functional theory B3LYP [2]method with the Lanl2DZ basis set for Cu and 6-31G* for other elements.Our results reveal that entropy plays role in the reaction.Formation of SO4-· and organocopper complex are two important steps.This study may shed new light on the mechanism of organic synthesis of many valuable compounds through breaking C-H bond in azoles.
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