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Cyclopentadiene (CPD) is an important intermediate in the combustion of fueland the formation of aromatics. In the present study, the kinetics andthermodynamic properties for hydrogen abstraction and addition with CPD, andthe related reactions including the isomerization and decomposition on the C5H7potential energy surface were systematically investigated by theoreticalcalculations. High-level ab initio calculations were adopted to obtain thestationary points on the potential energy surfaces of CPD + H. Phenomenologicalrate coefficients for temperature- and pressure-dependent reactions in the fullpotential energy surface were calculated by solving the time-dependentmultiple-well RRKM/master equation, and the hydrogen abstraction reactions werebased on the conventional transition state theory. In terms of the hydrogenabstraction reactions, the hydrogen abstraction from the saturated carbon atomin CPD is found to be the dominant channel. For the hydrogen addition and theassociated reactions on the C5H7 PES, the allylic and vinylic cyclopentenylradicals and C2H2 + C3H5 were found to be the most important channels andreactivity-promoting products, respectively. The previously neglected role ofopen-chain intermediates in the evaluation of the reaction kinetics has beensuggested and the corresponding rate constants have been recommended forinclusion in the modeling of the H+ c-C5H6 reaction. Results indicate that thetransformation from to straight-chain C5H7 is kinetically unfavorable due tothe high strain energy of the 3-membered ring structure of the isomerizationtransition state. Moreover, the thermodynamic data and the calculated ratecoefficients for both H atom abstraction and addition were incorporated intothe kinetics model to examine the impact of the computed pressure-dependentkinetics of C5H6 + H reactions on model predictions.

Theoretical analysis and kinetic modeling on hydrogen addition and  abstraction by H radical of 1,3-cyclopentadiene and the associated  chain-branching reactions