期刊
CANADIAN JOURNAL OF CHEMISTRY
卷 93, 期 1, 页码 134-142出版社
CANADIAN SCIENCE PUBLISHING
DOI: 10.1139/cjc-2014-0256
关键词
silene; germene; acetylene; cycloaddition; mechanism; computational study
资金
- Natural Sciences and Engineering Research Council of Canada (NSERC)
Density functional theory (DFT) and the coupled cluster method have been used to study the mechanism of the cycloaddition of acetylene to silene, H2Si=CH2, and germene, H2Ge=CH2, at the B3LYP/6-311++G(d,p) and CCSD/6-311++G(d,p) levels of theory. Diradical, zwitterionic, and concerted pathways were located for both metallenes. The computational results were compared to experimental data to propose the most likely reaction pathway for each metallene.
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