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Shi Y, Ervin KM. Hydrogen atom transfer reactions of C2-, C4-, and C6-: bond dissociation energies of linear H-C2n- and H-C2n (n = 1, 2, 3). J Phys Chem A. 2008;112(6):1261-7doi: 10.1021/jp077181c.
Shi, Y., & Ervin, K. M. (2008). Hydrogen atom transfer reactions of C2-, C4-, and C6-: bond dissociation energies of linear H-C2n- and H-C2n (n = 1, 2, 3). The journal of physical chemistry. A, 112(6), 1261-7. https://doi.org/10.1021/jp077181c
Shi, Yang, and Ervin, Kent M. "Hydrogen atom transfer reactions of C2-, C4-, and C6-: bond dissociation energies of linear H-C2n- and H-C2n (n = 1, 2, 3)." The journal of physical chemistry. A vol. 112,6 (2008): 1261-7. doi: https://doi.org/10.1021/jp077181c
Shi Y, Ervin KM. Hydrogen atom transfer reactions of C2-, C4-, and C6-: bond dissociation energies of linear H-C2n- and H-C2n (n = 1, 2, 3). J Phys Chem A. 2008 Feb 14;112(6):1261-7. doi: 10.1021/jp077181c. Epub 2008 Jan 23. PMID: 18211042.
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J Phys Chem A. 2008 Feb 14;112(6):1261-7. doi: 10.1021/jp077181c. Epub 2008 Jan 23.

Hydrogen atom transfer reactions of C2-, C4-, and C6-: bond dissociation energies of linear H-C2n- and H-C2n (n = 1, 2, 3).

The journal of physical chemistry. A

Yang Shi, Kent M Ervin

Affiliations

  1. Department of Chemistry, Chemical Physics Program, University of Nevada, Reno, 1664 North Virginia Street, Reno, Nevada 89557-0216, USA.

PMID: 18211042 DOI: 10.1021/jp077181c

Abstract

The reactions of C2-, C4-, and C6- with D2O and ND3 and of C4- with CH3OH, CH4, and C2H6 have been investigated using guided ion beam tandem mass spectrometry. Hydrogen (or deuterium) atom transfer is the major product channel for each of the reactions. The reaction threshold energies for collisional activation are reported. Several of the reactions exhibit threshold energies in excess of the reaction endothermicity. Potential energy calculations using density functional theory show energy barriers for some of the reactions. Dynamic restrictions related to multiple wells along the reaction path may also contribute to elevated threshold energies. The results indicate that the reactions with D2O have the smallest excess threshold energies, which may therefore be used to derive lower limits on the C-H bond dissociation energies of the C2nH- and C2nH (n = 1-3) linear species. The experimental lower limits for the bond dissociation energies of the neutral radicals to linear products are D0(C2-H) >or= 460 +/- 15 kJ/mol, D0(C4-H) >or= 427 +/- 12 kJ/mol, and D0(C6-H) >or= 405 +/- 11 kJ/mol.

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