Energy & Fuels, Vol.32, No.4, 5581-5587, 2018
Reaction between i-C4H3 Radical and Acetylene (C2H2): Is Phenyl (C6H5) the Primary Product?
In this study, we examined the reaction between the resonant i-C4H3 radical and C2H2. A reaction network was constructed using CCSD(T)/CBS//M06-2X/6-311++G(d,p) dual level theory. Several undisclosed reaction channels were first examined. Their necessities were demonstrated by the branching ratios. The reaction network shows that hydrogen elimination reaction products, carbon carbon bond-breaking reaction products, four-membered rings, or six-membered rings may be possible products. To further examine which products are more preferred under different conditions, one combined master equation was solved by including all interconnected reaction channels with temperature in the range of 600 and 2100 K at 100 K intervals under three pressures, 30 Torr and 1 and 10 atm. The branching ratio shows in particular that aromatic products, including phenyl and o-benzyne, are not the most preferable products under all of the conditions studied. 3- Hexene-1,5-diyne, 1,1-diethynylethene, etc. may also be produced under different temperatures at each pressure. This work also shows that carbon carbon bond-breaking reaction products can be generated with an appreciable fraction under some conditions. Finally, important reaction channels and their modified Arrhenius parameters leading to the preferable products are given.