TY - JOUR
T1 - How CuCl and CuCl2 Insert into C-N Bonds of Diazo Compounds
T2 - An Electronic Structure and Mechanistic Study
AU - Li, Fengyu
AU - Zhang, John Zenghui
AU - Xia, Fei
PY - 2020/3/12
Y1 - 2020/3/12
N2 - The transition-metal Cu catalysts CuCl and CuCl2 have been widely employed to catalyze a series of chemical reactions with diazo compounds because of their high efficiency and selectivity. However, how to yield the active Cu carbene species from the Cu catalysts and diazo compounds still remains unclear. In this work, we performed a comprehensive theoretical investigation on the electronic structures of CuCl and CuCl2 in solution. The results indicate that the most stable structures for CuCl and CuCl2 are dimer and monomer, respectively. The C-N bond insertion of aryldiazoacetate by CuCl yields a stable bimetallic carbene species, which differs from the monometallic carbene generated from CuCl2
AB - The transition-metal Cu catalysts CuCl and CuCl2 have been widely employed to catalyze a series of chemical reactions with diazo compounds because of their high efficiency and selectivity. However, how to yield the active Cu carbene species from the Cu catalysts and diazo compounds still remains unclear. In this work, we performed a comprehensive theoretical investigation on the electronic structures of CuCl and CuCl2 in solution. The results indicate that the most stable structures for CuCl and CuCl2 are dimer and monomer, respectively. The C-N bond insertion of aryldiazoacetate by CuCl yields a stable bimetallic carbene species, which differs from the monometallic carbene generated from CuCl2
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U2 - 10.1021/acs.jpca.9b11991
DO - 10.1021/acs.jpca.9b11991
M3 - Article
C2 - 32083869
AN - SCOPUS:85081944404
VL - 124
SP - 2029
EP - 2035
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 10
ER -