Formation of the phenyl radical [C6H5(X(2)A1)] under single collision conditions: a crossed molecular beam and ab initio study

Journal of the American Chemical Society
Fangtong ZhangAlexander M Mebel

Abstract

Reactions of dicarbon molecules (C(2)) with C(4)H(6) isomers such as 1,3-butadiene represent a potential, but hitherto unnoticed, route to synthesize the first aromatic C(6) ring in hydrocarbon flames and in the interstellar medium where concentrations of dicarbon transient species are significant. Here, crossed molecular beams experiments of dicarbon molecules in their X(1)Sigma(g)(+) electronic ground state and in the first electronically excited a(3)Pi(u) state have been conducted with 1,3-butadiene and two partially deuterated counterparts (1,1,4,4-D4-1,3-butadiene and 2,3-D2-1,3-butadiene) at two collision energies of 12.7 and 33.7 kJ mol(-1). Combining these scattering experiments with electronic structure and RRKM calculations on the singlet and triplet C(6)H(6) surfaces, our investigation reveals that the aromatic phenyl radical is formed predominantly on the triplet surface via indirect scattering dynamics through a long-lived reaction intermediate. Initiated by a barrierless addition of triplet dicarbon to one of the terminal carbon atoms of 1,3-butadiene, the collision complex undergoes trans-cis isomerization followed by ring closure and hydrogen migration prior to hydrogen atom elimination, ultimately forming the p...Continue Reading

References

Sep 1, 1993·The Astrophysical Journal·C SaganE T Arakawa
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Jul 13, 2006·The Journal of Physical Chemistry. a·Johanna L MillerJinian Shu
Sep 1, 2006·The Journal of Chemical Physics·Angela Violi, Arun Venkatnathan
Sep 29, 2006·The Journal of Physical Chemistry. a·Xibin GuRalf I Kaiser
Feb 16, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Xibin GuAlexander M Mebel
Feb 27, 2008·The Journal of Physical Chemistry. a·Bikau ShuklaMitsuo Koshi

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Citations

Dec 29, 2010·Proceedings of the National Academy of Sciences of the United States of America·Brant M JonesSteven B Charnley
Sep 15, 2014·The Journal of Chemical Physics·Neil C Cole-FilipiakDaniel M Neumark
Mar 29, 2014·Angewandte Chemie·Beni B DangiAlexander M Mebel
Apr 8, 2010·The Journal of Physical Chemistry. a·Brant JonesR I Kaiser

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