期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 114, 期 14, 页码 5005-5015出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp100076d
关键词
-
资金
- NSF [INT-0744375]
- NCSA [TG-CHE090139]
- Office of Science of the U.S. Department of Energy [DE-AC03-76SF00098]
Several computational methods were evaluated for determining the gas-phase reaction mechanisms of lithium dimethylcuprate and dimethylcuprate anion with chloromethane and vinyl chloride. These methods include the B3LYP and M06 density functional theory (DFT) methods, the unscaled and spin-component-scaled Moller-Plesset perturbation theory (MP2, SCS-MP2, and SCSC-MP2), CCSD, and CCSD(T). The reaction of interest is an oxidative addition of the alkyl or vinyl halide to the Cu(I) species, resulting in a Cu(III) intermediate, which undergoes reductive elimination with coupling of the two alkyl fragments. Three possible oxidative addition pathways were examined, a concerted addition to Cu(I), an S(N)2-like reaction of Cu on the alkyl halide, and a radical mechanism. A concerted reductive elimination step was also investigated.
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