A chemical dynamics study on the gas-phase formation of triplet and singlet C <sub>5</sub> H <sub>2</sub> carbenes
Chao He, Galiya R. Galimova, Yuheng Luo, Long Zhao, André K. Eckhardt, Rui Sun, Alexander M. Mebel, Ralf I. Kaiser
Abstract
) carbene-via the elementary reaction of the simplest organic radical-methylidyne (CH)-with diacetylene (HCCCCH) under single-collision conditions. Our combination of crossed molecular beam data with electronic structure calculations and quasi-classical trajectory simulations reveals fundamental reaction mechanisms and facilitates an intimate understanding of bond-breaking processes and isomerization processes of highly reactive hydrocarbon intermediates. The agreement between experimental chemical dynamics studies under single-collision conditions and the outcome of trajectory simulations discloses that molecular beam studies merged with dynamics simulations have advanced to such a level that polyatomic reactions with relevance to extreme astrochemical and combustion chemistry conditions can be elucidated at the molecular level and expanded to higher-order homolog carbenes such as butadiynylcyclopropenylidene and triplet heptatriynylidene, thus offering a versatile strategy to explore the exotic chemistry of novel higher-order carbenes in the gas phase.