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Theoretical Studies on the Reaction Mechanisms of C 3 H 2 (cyclopropenylidene) and O( 3 P) Radicals
Author(s) -
XIE Xiaohua,
SHEN Wei,
HE Rongxing,
ZHANG Jinsheng,
LI Ming
Publication year - 2009
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200990025
Subject(s) - chemistry , ab initio , potential energy surface , transition state , reaction mechanism , radical , product (mathematics) , density functional theory , computational chemistry , population , organic chemistry , geometry , mathematics , demography , sociology , catalysis
The complex potential energy surface for the reaction of C 3 H 2 (cyclopropenylidene) with O( 3 P) was explored computationally using a density functional and ab initio QCISD(T) methods. The geometries of all the stationary points (transition states, intermediates and products) were fully optimized at the B3LYP/6‐311++G∗∗ computational level, and the single point calculation including full population analysis was performed by employing QCISD(T). Our results show that the product P1 (C 2 H+HCO) is the major product, while the products P2 (C 2 H 2 +CO) and P3 (HC 3 O+H) are minor products, as confirmed by experiment. Product P1 could be gained through the path: R → IM1 → IM2 → P1 , and the C 3 H 2 +O( 3 P) reaction was expected to be rapid. So, the C 3 H 2 +O( 3 P) reaction may be an efficient strategy for producing C 2 H using cyclopropenylidene in atmosphere. The present results can lead us to understand deeply the mechanism of the title reaction.