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- Title
Mechanism of the addition of alkynes to silenes and germenes: A density functional study.
- Authors
Pavelka, Laura C.; Hanson, Margaret A.; Staroverov, Viktor N.; Baines, Kim M.
- Abstract
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.
- Subjects
DENSITY functional theory; ALKYNES; RING formation (Chemistry); SILICON compounds; ZWITTERIONS; COMPUTATIONAL chemistry
- Publication
Canadian Journal of Chemistry, 2015, Vol 93, Issue 1, p134
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/cjc-2014-0256