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A crossed molecular beams study of the reaction of the ethynyl radical (C2H(X2Sigma+)) with allene (H2CCCH2(X1A1)).
Phys Chem Chem Phys. 2009 Jun 21; 11(23):4707-14.PC

Abstract

The crossed beams reaction of ground state ethynyl radicals, C(2)H(X(2)Sigma(+)), with allene, H(2)CCCH(2)(X(1)A(1)), 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(X(2)Sigma(+)), are also presented.

Authors+Show Affiliations

Department of Chemistry, University of Hawai'i at Manoa, Honolulu, HI 96822, USA.No affiliation info availableNo affiliation info available

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.

Language

eng

PubMed ID

19492123

Citation

Zhang, Fangtong, et al. "A Crossed Molecular Beams Study of the Reaction of the Ethynyl Radical (C2H(X2Sigma+)) With Allene (H2CCCH2(X1A1))." Physical Chemistry Chemical Physics : PCCP, vol. 11, no. 23, 2009, pp. 4707-14.
Zhang F, Kim S, Kaiser RI. A crossed molecular beams study of the reaction of the ethynyl radical (C2H(X2Sigma+)) with allene (H2CCCH2(X1A1)). Phys Chem Chem Phys. 2009;11(23):4707-14.
Zhang, F., Kim, S., & Kaiser, R. I. (2009). A crossed molecular beams study of the reaction of the ethynyl radical (C2H(X2Sigma+)) with allene (H2CCCH2(X1A1)). Physical Chemistry Chemical Physics : PCCP, 11(23), 4707-14. https://doi.org/10.1039/b822366a
Zhang F, Kim S, Kaiser RI. A Crossed Molecular Beams Study of the Reaction of the Ethynyl Radical (C2H(X2Sigma+)) With Allene (H2CCCH2(X1A1)). Phys Chem Chem Phys. 2009 Jun 21;11(23):4707-14. PubMed PMID: 19492123.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - A crossed molecular beams study of the reaction of the ethynyl radical (C2H(X2Sigma+)) with allene (H2CCCH2(X1A1)). AU - Zhang,Fangtong, AU - Kim,Seol, AU - Kaiser,Ralf I, Y1 - 2009/03/02/ PY - 2009/6/4/entrez PY - 2009/6/6/pubmed PY - 2009/6/6/medline SP - 4707 EP - 14 JF - Physical chemistry chemical physics : PCCP JO - Phys Chem Chem Phys VL - 11 IS - 23 N2 - The crossed beams reaction of ground state ethynyl radicals, C(2)H(X(2)Sigma(+)), with allene, H(2)CCCH(2)(X(1)A(1)), 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(X(2)Sigma(+)), are also presented. SN - 1463-9076 UR - https://www.unboundmedicine.com/medline/citation/19492123/A_crossed_molecular_beams_study_of_the_reaction_of_the_ethynyl_radical__C2H_X2Sigma+___with_allene__H2CCCH2_X1A1___ L2 - https://doi.org/10.1039/b822366a DB - PRIME DP - Unbound Medicine ER -
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