A theoretical study on the mechanism of the addition reaction between cyclopropenylidene and ethylene

Tan, Xiaojun, Li, Zhen, Sun, Qiao, Li, Ping, Wang, Weihua and Wang, Guorong (2012) A theoretical study on the mechanism of the addition reaction between cyclopropenylidene and ethylene. Journal of the Chilean Chemical Society, 57 2: 1174-1177.

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Author Tan, Xiaojun
Li, Zhen
Sun, Qiao
Li, Ping
Wang, Weihua
Wang, Guorong
Title A theoretical study on the mechanism of the addition reaction between cyclopropenylidene and ethylene
Journal name Journal of the Chilean Chemical Society   Check publisher's open access policy
ISSN 0717-9324
0717-9707
Publication date 2012-06
Sub-type Article (original research)
Volume 57
Issue 2
Start page 1174
End page 1177
Total pages 4
Place of publication Concepcion, Chile
Publisher Sociedad Chilena de Quimica
Collection year 2013
Language eng
Abstract The reaction mechanism between cyclopropenylidene and ethylene has been systematically investigated employing the MP2/6-311+G* level of theory to better understand the cyclopropenylidene reactivity with unsaturated hydrocarbons. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. Energies of all the species are also further refined by the CCSD(T)/6-311+G* single-point calculations. Firstly, one important reaction intermediate (INTa) has been located via a transition state (TSa). After that, the common intermediate (INTb) for the two pathways (1) and (2) has been formed via TSb. At last, two different products possessing three- and four-membered ring characters have been obtained through two reaction pathways. In the reaction pathway (1), a three-membered ring alkyne compound has been obtained. As for the reaction pathway (2), a four-membered ring conjugated diene compound has been formed, which is the most favorable reaction to occur from the kinetic and thermodynamic viewpoints.
Keyword Cyclopropenylidene
Ethylene
Addition reaction
Theoretical study
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2013 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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