A chemical dynamics study on the gas-phase formation of triplet and singlet C 5 H 2 carbenes

• DOI: 10.1073/pnas.2019257117
• Publication Date: 2020-11-17T01:31:22Z
• Authors: Chao He; Galiya R. Galimova; Yuheng Luo; Long Zhao; André K. Eckhardt; Rui Sun; Alexander M. Mebel; Ralf I. Kaiser
• Keywords: Reactive intermediate; Reaction dynamics; Crossed molecular beam; Reaction intermediate

Significance Carbenes represent key reactive intermediates in molecular mass growth processes leading to carbonaceous nanostructures the interstellar medium and combustion systems. However, due their short lifetimes tendency for dimerization, carbenes one of foremost obscured classes intermediates, with preparation gas phase remaining largely elusive. By merging beams electronic structure quasi-classical trajectory calculations exploiting triplet pentadiynylidene (HCCCCCH) singlet ethynylcyclopropenylidene (c-C 5 H 2 ) carbene as benchmarks, we present a versatile protocol unravel dynamics exotic under single-collision conditions. These elementary mechanisms are significance our understanding fundamental unsaturated organic transients extreme, hydrocarbon-rich environments.