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The primary products of the bimolecular reactions of  ortho -benzyne,  o -C 6 H 4  (1,2-dehydrobenzene), with ethene, propene, and acetylene have been detected by molecular beam mass spectrometry at a combustionrelevant temperature of  T  = 1475 K.  o -Benzyne was produced by flash pyrolysis of phthalic anhydride in the absence and presence of the respective reactant. Potentialreaction pathways of the addition reactions were investigated by quantum chemical calculations. Channels with biradical intermediateswere found to be energetically more favorable than alternative quasi-concerted [2+1] cycloaddition and concerted H-transferpathways. Bicyclic benzocyclobutene and benzocyclobutadiene were identified as the main products of the reactions with C 2 H 4  and C 2 H 2 , respectively. At combustion temperatures, however, these cyclic products are likely to undergo sequential ring opening.In the case of propene, the presence of an allylic H atom initiates a favorable ene-type reaction sequence yielding the open-chainproduct allylbenzene. Overall, hydrocarbon reactivity was found to increase in the order C 2 H 2 , C 2 H 4  to  3 H 8 . The range of the estimated bimolecular rate constants is comparable to the rate constants of the corresponding phenyl radicalreactions and hence point out a potentially important role of  o -C 6 H 4  reactions in flame and soot formation chemistry.

The Products of the Reactions of o -Benzyne with Ethene, Propene, and Acetylene: A Combined Mass Spectrometric and Quantum Chemical Study