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  • 1. Cherkasov, A.
    et al.
    Jonsson, Mats.
    KTH, Superseded Departments, Chemistry.
    A new method for estimation of homolytic C-H bond dissociation enthalpies2000In: Journal of chemical information and computer sciences, ISSN 0095-2338, E-ISSN 1520-5142, Vol. 40, no 5, p. 1222-1226Article in journal (Refereed)
    Abstract [en]

    In this work we have quantitatively analyzed substituent effects on the homolytic bond dissociation enthalpy of 79 different compounds using a method based on discrete distance dependent atomic contributions to a molecular property. The resulting empirical relationship can be used to predict C-H bond dissociation enthalpies (within +/-10 kJ mol(-1)) for molecules where resonance contributions and captodative stabilization are insignificant. For species where captodative stabilization of the corresponding C-centered radical is possible, the method clearly overestimates the C-H bond dissociation enthalpy.

  • 2.
    Cherkasov, Artem
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Jonsson, Mats
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Substituent Effects on Thermochemical Properties of C-, N-, O- and S-Centered Radicals. Physical Interpretation of Substituent Effects.1999In: Journal of chemical information and computer sciences, ISSN 0095-2338, E-ISSN 1520-5142, Vol. 39, p. 1057-1063Article in journal (Refereed)
  • 3.
    Cherkasov, Artem
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Jonsson, Mats
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Nuclear Chemistry.
    Substituent Effects on Thermochemical Properties of Free Radicals. New Substituent Scales for C-Centered Radicals1998In: Journal of chemical information and computer sciences, ISSN 0095-2338, E-ISSN 1520-5142, Vol. 38, no 6, p. 1151-1156Article in journal (Refereed)
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