Chemical Physics Letters, Vol.513, No.1-3, 20-26, 2011
The phenyl plus phenyl reaction as pathway to benzynes: An experimental and theoretical study
The phenyl + phenyl reaction was studied in the temperature range 1230-1530 K at pressures around 1 bar in a shock tube with time-resolved mass-spectrometric detection. We found evidence for the displacement reaction C6H5 + C6H5 -> C6H6 + C6H4 to be important. To quantify the role of this reaction, the formation of ortho-, meta-and para-C6H4 in the singlet and triplet states was characterized by statistical rate theory based on high-level quantum-chemical calculations. Arrhenius parameters for use in kinetic modeling calculations are given. (C) 2011 Elsevier B. V. All rights reserved.