期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 1, 页码 33-36出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct800412h
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-
资金
- Ministry of Science and Higher Education, Poland [1344/T09/2005/29]
Kinetic isotope effects (KIEs) on the two alternative reactions, S(N)2 and E2, between hypochlorite anion and ethyl chloride in water have been studied theoretically using B3LYP and M06-2X functionals. It has been found that the latter one yields more correct geometries and energetics. Although, in the qualitative sense, KIEs obtained using both DFT functionals are in agreement, interpretation of some of them, like (18)-KIE in the present case, leads to different mechanistic conclusions.
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