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Volumn 105, Issue 35, 2001, Pages 8226-8235

Identity hydrogen abstraction reactions, X• + H-X′ → X-H + X′• (X = X′ = CH3, SiH3, GeH3, SnH3, PbH3): A valence bond modeling

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTION REACTIONS; VALANCE BOND (VB);

EID: 0035818129     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp011251c     Document Type: Article
Times cited : (64)

References (58)
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    • (b) For the first intepretation of polar effects, see: Russell, G. A. J. Org. Chem. 1958, 23, 1407.
    • (1958) J. Org. Chem. , vol.23 , pp. 1407
    • Russell, G.A.1
  • 7
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    • Kochi, J. K., Ed.; Wiley: New York
    • (d) Russell, G. A. In Free Radicals; Kochi, J. K., Ed.; Wiley: New York, 1973; Vol 1, pp 293-298.
    • (1973) Free Radicals , vol.1 , pp. 293-298
    • Russell, G.A.1
  • 8
    • 0001355647 scopus 로고
    • For some recent computational treatments which exhibit polar effects, see: (a) Fox, G. L.; Schlegel, H. B. J. Phys. Chem. 1992, 96, 298.
    • (1992) J. Phys. Chem. , vol.96 , pp. 298
    • Fox, G.L.1    Schlegel, H.B.2
  • 37
    • 0000095567 scopus 로고
    • New Concepts for Undersanding Chemical reactions; Bertran, J., Csizmadia, I. G., Eds.; Kluwer Publ.: Dordrecht, The Netherlands
    • Shaik, S. S. In New Concepts for Undersanding Chemical reactions; Bertran, J., Csizmadia, I. G., Eds.; ASI NATO Series, C267; Kluwer Publ.: Dordrecht, The Netherlands, 1989; p 165.
    • (1989) ASI NATO Series , vol.C267 , pp. 165
    • Shaik, S.S.1
  • 40
    • 0000961517 scopus 로고    scopus 로고
    • Using BDOs, the wave function is formally covalent and the ionicity is embedded through the delocalization tails. See, e.g.: Hiberty, P. C. J. Mol. Struct. (THEOCHEM) 1998, 451, 237.
    • (1998) J. Mol. Struct. (THEOCHEM) , vol.451 , pp. 237
    • Hiberty, P.C.1
  • 50
    • 0011576770 scopus 로고    scopus 로고
    • Thermodynamic Influence on C-H Bond Oxidation
    • Meunier, B., Ed; Imperial College Press: London, Chapter 1
    • Mayer, J. M. Thermodynamic Influence on C-H Bond Oxidation. In Biomimetic Oxidations Catalyzed by Transition Metal Complexes; Meunier, B., Ed; Imperial College Press: London, 1999; Chapter 1.
    • (1999) Biomimetic Oxidations Catalyzed by Transition Metal Complexes
    • Mayer, J.M.1
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    • Isr. J. Chem. 1993, 33, 415;
    • (1993) Isr. J. Chem. , vol.33 , pp. 415
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    • 0041059705 scopus 로고
    • J. Am. Chem. Soc. 1994, 116, 11938.
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 11938
  • 57
    • 0000502724 scopus 로고
    • The reference determinant is one in which the spins alternate (up and down) but are not paired. The energy of this reference state does not vary with the distance between the atoms and hence it is a nonbonded state. See: (a) Hiberty, P. C.; Danovich, D.; Shurki, A.; Shaik, S. J. Am. Chem. Soc. 1995, 117, 7760.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 7760
    • Hiberty, P.C.1    Danovich, D.2    Shurki, A.3    Shaik, S.4


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