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The CP radical with CH_2CCH_2 and CH_3CCH the Reaction Mechanism of theoretical research

Author: ZhaoYanLi
Tutor: YuHaiTao
School: Heilongjiang University
Course: Inorganic Chemistry
Keywords: potential energy surface CH2CCH2 CH3CCH reaction barrier energy
CLC: O643.12
Type: Master's thesis
Year: 2006
Downloads: 16
Quote: 0
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Abstract


In this thesis, we investigate the possible reaction product distribution and mechanism of the carbon monophosphide CP radical with unsaturated hydrocarbons allene CH2CCH2 and methylacetylene CH3CCH at the B3LYP/6-311+G（d,p）, QCISD（t）/6-311++G（2df,2p）, and G2 levels of theory. Corresponding reactants, products, intermediates, and interconversion transition states are located on the reaction potential energy profiles. Computation results show that in the reaction of CP with CH2CCH2 the dominant reaction product should be species CH2CCHCP. Also, we can suggest species CHCCH2CP as a secondary reaction product. In the reaction of CP with CH3CCH, the primary and secondary products are suggested to be two important molecules HCCCP and CH3CCCP, respectively. The predicted mechanisms for the two reactions are not in parallel with the reactions of CN with allene CH2CCH2 and methylacetylene CH3CCH given in previous studies. The present calculations provide some useful information for future possible experimental isolation and observation for some interesting unsaturated carbon-phosphorus-bearing species.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Chemical kinetics,catalysis > Chemical kinetics > The mechanism and kinetics of chemical reactions
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