Theoretical Study Of The Cp Radical Ch <sub> 2 </ Sub>, The Cch <sub> 2 </ Sub> And Ch <sub> 3 </ Sub> Cch Reaction Mechanism

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.