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Combined DFT, QCISD(T), and G2 mechanism investigation for the reactions of carbon monophosphide CP with unsaturated hydrocarbons allene CH 2 CCH 2 and methylacetylene CH 3 CCH
Author(s) -
Zhao YAnLi,
Kan Wei,
Zhong Hua,
Yu HaiTao,
Fu HongGang
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20611
Subject(s) - allene , chemistry , dissociation (chemistry) , reaction mechanism , transition state , product distribution , computational chemistry , molecule , photochemistry , medicinal chemistry , organic chemistry , catalysis
The possible reaction product distribution and mechanism of carbon monophosphide CP with unsaturated hydrocarbons allene CH 2 CCH 2 and methylacetylene CH 3 CCH are investigated 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 and dissociation transition states are located on the reaction potential energy profiles. Computation results show that in the reaction of CP with CH 2 CCH 2 the dominant reaction product should be species CH 2 CCHCP. Also, we can suggest species HCCCH 2 CP as a secondary reaction product despite of only minor contribution to reaction products. In the reaction of CP with CH 3 CCH, the primary and secondary products are suggested to be two important molecules HCCCP and CH 3 CCCP, respectively. The predicted mechanisms for the two reactions are not in parallel with the reactions of CN with allene CH 2 CCH 2 and methylacetylene CH 3 CCH 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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007