Published in
Royal Society of Chemistry, Organic Chemistry Frontiers, 19(9), p. 5168-5177, 2022
DOI: 10.1039/d2qo00996j
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Theoretical insights into the mechanism and origin of chemoselectivity in the catalyst- and directing group-dependent oxidative cyclization of diynes with pyridine N-oxides
Journal article published in 2022 by
Jia-Jie Chen,
Jia-Yi Liu,
Xi-Xi Cao,
Jing-Xin Hu,
Xin Lu 
,
Wen-Bo Shen ,
Qing Sun ,
Ren-Jie Song ,
Jin-Heng Li
,
Wen-Bo Shen ,
Qing Sun ,
Ren-Jie Song ,
Jin-Heng Li
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Abstract
The mechanisms and origin of the chemoselectivity of Cu(i)- and Au(i)-catalyzed oxidation of diynes for the divergent syntheses of two different N-heterocycles, substituted pyrroles and dihydroindeno[1,2-c]pyrrol-3(2H)-ones, were elucidated using density functional theory.