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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 6
BKCSDE 33(6)
June 20, 2012 

 
Title
Theoretical Study on the Mechanism of the Addition Reaction between Cyclopropenylidene and Formaldehyde
Author
Xiaojun Tan*, Zhen Li, Qiao Sun, Ping Li*, Weihua Wang
Keywords
Cyclopropenylidene, Formaldehyde, Addition reaction, Theoretical study
Abstract
The reaction mechanism between cyclopropenylidene and formaldehyde has been systematically investigated employing the MP2/6-311+G* level of theory to better understand the cyclopropenylidene reactivity with carbonyl compound. 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 further corrected by the CCSD(T)/6-311+G* single-point calculations. It was found that one important reaction intermediate (INTa) has been located firstly 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 possible reaction pathways. In the reaction pathway (1), a three-membered ring alkyne compound has been obtained. As for the reaction pathway (2), it is the formation of the four-membered ring conjugated diene compound. The energy barrier of the ratedetermining step of pathway (1) is lower than that of the pathway (2), and the ultima product of pathway (2) is more stable than that of the pathway (1).
Page
1934 - 1938
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