A crossed molecular beams study of the reaction of the ethynyl radical (C2H(X2Σ+)) with allene (H2CCCH2(X1A1))

Literature Information

Publication Date 2009-03-02
DOI 10.1039/B822366A
Impact Factor 3.676
Authors

Fangtong Zhang, Seol Kim, Ralf I. Kaiser


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Abstract

The crossed beams reaction of ground state ethynyl radicals, C2H(X2Σ+), with allene, H2CCCH2(X1A1), was conducted under single collision conditions at a collision energy of 22.0 ± 0.4 kJ mol−1. The center-of-mass functions were combined with earlier ab initio calculations and revealed that the reaction was barrier-less, proceeded via indirect reaction dynamics through an addition of the ethynyl radical to the terminal carbon atom of the allene molecule, and was terminated by atomic hydrogen emission via a tight exit transition state to form the ethynylallene product. The overall reaction was found to be exoergic by 93 ± 15 kJ mol−1. Since the reaction is barrier-less, exoergic, and all transition states involved are located below the energy level of the separated reactants, the formation of ethynylallene is predicted to take place in low temperature atmospheres of planets and their satellites such as Titan and also in cold molecular clouds via the neutral–neutral reaction of ethynyl radicals with allene. Implications to interstellar chemistry and a comparison with the chemistry of the isoelectronic cyano radical, CN(X2Σ+), are also presented.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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