Journal
CANADIAN JOURNAL OF CHEMISTRY
Volume 93, Issue 1, Pages 134-142Publisher
CANADIAN SCIENCE PUBLISHING
DOI: 10.1139/cjc-2014-0256
Keywords
silene; germene; acetylene; cycloaddition; mechanism; computational study
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Funding
- Natural Sciences and Engineering Research Council of Canada (NSERC)
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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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