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Volumn 107, Issue 48, 2003, Pages 10324-10329

Valence bond formulations of the identity hydrogen abstraction reaction, X• + H-X′ → X-H + X′•, with reactantlike and productlike complexes

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN ABSTRACTION REACTION; VALENCE BOND; WAVE FUNCTIONS;

EID: 0346947414     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0226937     Document Type: Article
Times cited : (8)

References (23)
  • 4
    • 0346119505 scopus 로고    scopus 로고
    • refs 11a-f of ref 3 above
    • Zavitsas, A. A., refs 11a-f of ref 3 above.
    • Zavitsas, A.A.1
  • 5
    • 0141653213 scopus 로고
    • Corrections: J. Phys. Chem. 1994. 98, 3226
    • Harcourt, R. D.; Ng, R. J. Phys. Chem. 1993, 97, 12210. Corrections: J. Phys. Chem. 1994. 98, 3226.
    • (1993) J. Phys. Chem. , vol.97 , pp. 12210
    • Harcourt, R.D.1    Ng, R.2
  • 6
    • 33645860841 scopus 로고
    • (see also Harcourt. R. D. J. Mol. Struct. THEOCHEM 1992, 253, 363 for a similar approach to nucleophilic substitution reactions, and corrections for the 1991 paper.)
    • Harcourt, R. D. J. Mol. Struct. THEOCHEM 1991, 229, 39 (see also Harcourt. R. D. J. Mol. Struct. THEOCHEM 1992, 253, 363 for a similar approach to nucleophilic substitution reactions, and corrections for the 1991 paper.)
    • (1991) J. Mol. Struct. THEOCHEM , vol.229 , pp. 39
    • Harcourt, R.D.1
  • 8
    • 0037206386 scopus 로고    scopus 로고
    • note
    • Harcourt, R. D. J. Mol. Struct. THEOCHEM 2002, 617, 179. (In eq A8, replace 2kl with 2k.) Explicit reasons for designating the three-electron three-center bonding VB structures II and III, as "increased-valence" structures are deducted in this reference. However the definitions of AO valence that were used in this treatment, and in refs 2-4 therein, have now been revised (Harcourt, R. D. J. Mol. Struct. THEOCHEM 2003, 634, 265). In the latter reference, it is deduced that, whereas the maximum R-atom valence in structures I or IV is unity, the maximum R-atom valence in each of the VB structures II or III is 1.073 when their (fractional) electron-pair bond is formulated as a doubly occupied MO rather than as two singly occupied Coulson-Fischer MOs.
    • (2002) J. Mol. Struct. THEOCHEM , vol.617 , pp. 179
    • Harcourt, R.D.1
  • 11
    • 0346119504 scopus 로고    scopus 로고
    • note
    • III, respectively.
  • 12
    • 0346750111 scopus 로고    scopus 로고
    • note
    • BC=∞)}]/2 ≈ 0.2818.
  • 13
    • 0348010959 scopus 로고    scopus 로고
    • note
    • AB ≤ ∞.
  • 20
    • 0346119502 scopus 로고    scopus 로고
    • note
    • 1.
  • 22
    • 0346750110 scopus 로고    scopus 로고
    • note
    • 1 configurations with a, b, and c AOs. (The latter AOs can also be hybrid AOs, with double-ζ or triple-ζ AOs, or s-p-d hybridized AOs as particular cases.)


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.