Understanding the chemical dynamics of the reactions of dicarbon with 1-butyne, 2-butyne, and 1,2-butadiene – toward the formation of resonantly stabilized free radicals

Literature Information

Publication Date 2014-05-02
DOI 10.1039/C4CP00639A
Impact Factor 3.676
Authors

Dorian S. N. Parker, Surajit Maity, Beni B. Dangi, Ralf I. Kaiser, Alexander Landera, Alexander M. Mebel


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Abstract

The reaction dynamics of the dicarbon radical C2(a3Πu/X1Σg+) in the singlet and triplet state with C4H6 isomers 2-butyne, 1-butyne and 1,2-butadiene were investigated at collision energies of about 26 kJ mol−1 using the crossed molecular beam technique and supported by ab initio and RRKM calculations. The reactions are all indirect, forming C6H6 complexes through barrierless additions by dicarbon on the triplet and singlet surfaces. Isomerization of the C6H6 reaction intermediate leads to product formation by hydrogen loss in a dicarbon–hydrogen atom exchange mechanism forming acyclic C6H5 reaction products through loose exit transition states in overall exoergic reactions.

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Source Journal

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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