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Volumn 116, Issue 29, 2012, Pages 7668-7676

High-accuracy extrapolated ab initio thermochemistry of the vinyl, allyl, and vinoxy radicals

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CALCULATED VALUES; COMBUSTION CHEMISTRY; ENTHALPIES OF FORMATION; EXPERIMENTAL STUDIES; EXPERIMENTAL VALUES; HEAT VALUE; HIGH-ACCURACY; VINOXY RADICALS;

EID: 84864198522     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp302527n     Document Type: Article
Times cited : (12)

References (148)
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    • The BDE value cited in this manuscript reflects a more accurately measured value of the IE of ethylene; Willitsch, S.; Hollenstein, U.; Merkt, F. J. Chem. Phys. 2004, 120, 1761-1774; It should also be noted that temperature corrections are neglected in derivation of the 298 K BDE value in ref 43
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  • 67
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    • Heats of Formation of Organic Free Radicals by Kinetic Methods
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    • Tsang, W. Heats of Formation of Organic Free Radicals by Kinetic Methods. In Energetics of Organic Free Radicals; Simões, J. A. M.; Greenberg, A.; Liebman, J. F., Eds.; Blackie Academic & Professional: London, U.K., 1996; pp 22-58.
    • (1996) Energetics of Organic Free Radicals , pp. 22-58
    • Tsang, W.1
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    • (see, for corrections). The latter is from ATcT (ref 23)
    • (see J. Phys. Chem. A 2008, 112, 5024 for corrections). The latter is from ATcT (ref 23).
    • (2008) J. Phys. Chem. A , vol.112 , pp. 5024
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    • It is also consistent with the results of the room temperature kinetic study of the reaction of the acetylene radical cation with molecular hydrogen to yield the vinyl cation and the hydrogen atom. See the discussion in Smith, D.; Glosik, J.; Skalsky, V.; Spanel, P.; Lindinger, W. Int. J. Mass Spectrom. Ion Processes 1993, 129, 145-153
    • (1993) Int. J. Mass Spectrom. Ion Processes , vol.129 , pp. 145-153
    • Smith, D.1    Glosik, J.2    Skalsky, V.3    Spanel, P.4    Lindinger, W.5
  • 75
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    • A low-temperature kinetic analysis of the reaction of the acetylene radical cation with molecular hydrogen in a free jet flow reactor has suggested a significantly lower enthalpy of formation of the vinyl cation; Hawley, M.; Smith, M. A. J. Am. Chem. Soc. 1989, 111, 8293-8294
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 8293-8294
    • Hawley, M.1    Smith, M.A.2
  • 77
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    • However, another low-temperature kinetic study of the same reaction in ion traps has given results that contradict the finding of the free jet expansion study; Gerlich, D.; Horning, S. Chem. Rev 1992, 92, 1509-1539
    • (1992) Chem. Rev , vol.92 , pp. 1509-1539
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    • Recent Progress in Experimental Studies of Ion-Molecule Reactions Relevant to Interstellar Chemistry
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    • 4 th ed. American Chemical Society and American Institute of Physics: New York, (J. Phys. Chem. Ref. Data, Monograph No. 9) are slightly different from the current ATcT value (ref 37). In the literature, the enthalpies of formation of molecules have often been derived from their TAEs evaluated with some model chemistry calculations and the atomic enthalpies of formation taken from the CODATA or NIST-JANAF compilation. When these values of the molecular enthalpies of formation are cited in the present article, they have been adjusted such that they are referenced to the atomic enthalpies of formation given in ref 37
    • Chase, M. W., Jr. NIST-JANAF Thermochemical Tables, 4 th ed.; American Chemical Society and American Institute of Physics: New York, 1998, (J. Phys. Chem. Ref. Data, Monograph No. 9) are slightly different from the current ATcT value (ref 37). In the literature, the enthalpies of formation of molecules have often been derived from their TAEs evaluated with some model chemistry calculations and the atomic enthalpies of formation taken from the CODATA or NIST-JANAF compilation. When these values of the molecular enthalpies of formation are cited in the present article, they have been adjusted such that they are referenced to the atomic enthalpies of formation given in ref 37.
    • (1998) NIST-JANAF Thermochemical Tables
    • Chase, Jr.M.W.1
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    • references therein
    • Fischer, I.; Chen, P. J. Phys. Chem. A 2002, 106, 4291-4300 and references therein
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    • Fischer, I.1    Chen, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.