The phenyl + 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 C 6 H 5 + C 6 H 5 → C 6 H 6 + C 6 H 4 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.