https://www.selleckchem.com/pr....oducts/s64315-mik665
This work presents quantum chemical G3(MP2,CC)//B2PLYPD3/6-311G(d,p) calculations of the potential energy surface for the indenyl (C9H7) + cyclopentadienyl (C5H5) reaction followed by unimolecular decomposition of the C14H11 radicals formed as the primary products, as well as the Rice-Ramsperger-Kassel-Marcus master equation (RRKM-ME) calculations to predict temperature- and pressure-dependent reaction rate constants and product branching ratios. The reaction begins with the barrierless recombination of indenyl and cyclopentadieny
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