Experimental and Theoretical Investigations on Hydrocarbons of the Formula C 5 H 6 : Pyrolysis of 1,3‐Cyclopentadiene The details of high temperature chemistry of the conversion of 1,3‐cyclopentadiene (CPD) are unknown. Therefore the pyrolysis of CPD was studied under various reaction conditions in labscale dimension. The attempt to interpret the composition of the reaction products only on the basis of convenient axiomes does not seem satisfactory. For that reason heats of formation and relative stabilities for 25 closed and open shell hydrocarbons of the formula C 5 H 6 were calculated using the MINDO/3 procedure. These enthalpy values were used to estimate heats of reactions for selected start steps of the pyrolysis of CPD. The molecular‐assisted hydrogen transfer under formation of cyclopentadienyl and cyclopentenyl radicals ought to be one of the most important reaction steps.
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Gey et al. (1987) studied this question.
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