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Volumn 115, Issue 24, 2011, Pages 6610-6616

Erratum: Recoupled-pair bonding and 4-Electron 3-Center Bonding Units (The Journal of Physical Chemistry A (2011) 115 (6610-6616) DOI: 10.1021/jp111573z);Recoupled-pair bonding and 4-electron 3-center bonding units

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; MOLECULAR ORBITALS;

EID: 79959202977     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2054734     Document Type: Erratum
Times cited : (12)

References (79)
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    • (in, 3 rd ed.;, Ed.; de Gruyter: Berlin) has provided theory for and examples of increased-valence structures. See also ref 1b above
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    • In the Introduction, a discussion is provided for several pre-1996 approaches to electronic hypervalence
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    • ba = k b + a and AO overlap integrals are omitted. They have been included in ref 1a. In eqs 1 - 4 above, and ref 9 below, l is equal to 1/ k
    • ba = k b + a and AO overlap integrals are omitted. They have been included in ref 1a. In eqs 1 - 4 above, and ref 9 below, l is equal to 1/ k.
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    • note
    • 1 configurations associated with the 3a → 2, and 1b → 5 delocalizations, the S = 0 spin wave functions | y α θ* ba β a α b β | + | θ* ba α y β b α a β | + | y α θ* ba β b α a β | + | θ* ba α y β a α b β | = | y α a β - ba α b β | + | a α y β b α - ba β | γ 1 + l γ 4 and | b α θ* ya β a α y β | + | θ* ya α b β y α a β | + | b α θ* ya β y α a β | + | θ* ya α b β a α y β | = | b α a β - ya α y β | + | a α b β y α - ya β | γ 3 + l γ 4 generate the identities of eqs 1 and 3.
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    • ba = b + k ″a used to accommodate the electrons that form the fractional A-B electron-pair bond in VB structure 2, the derivation of the A-atom valence in this structure was made using the assumption that k ′ = 1/ k ″ = k. Values of k ′ = k ″ = 0 gives eqs 1 and 3. For the npso structure 6 of Figure 1, k ′ = k and k ″ = 0. Also, atomic valence theory developed in refs 6 and 7 above is revised in this paper.
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    • The l ″, l ′, and l of this paper correspond to the l, 1/ k ′ and k ″ of ref 11 above
    • Harcourt, R. D.; Harcourt, A. G. J. Chem. Soc. Faraday 2 1974, 70, 743 The l ″, l ′, and l of this paper correspond to the l, 1/ k ′ and k ″ of ref 11 above.
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    • - correspond approximately to those provided by the npso structure 6 of Figure 1
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    • 1a, for resonance between the increased-valence structures and. See also refs 19, 20, 22, 25, and 26 therein for earlier MO studies.
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    • Shaik, S.; Hiberty, P. C. A Chemists Guide to Valence Bond Theory; Wiley: New York, 2007. See pp 53, 95, 123, 139 for the use of the VB structure to represent a three-electron bond.
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    • See: Z. Anorg. Allg. Chem. 2010, 1962 for recent applications of this identity
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    • is also used in:;,. See: J. Phys. Chem. A 1997, 101, 5962 for three-electron bond theory
    • is also used in: Fourré, I.; Silvi, B. Heteratom Chem. 2007, 18, 135. See: Harcourt, R. D. J. Phys. Chem. A 1997, 101, 2496, 5962 for three-electron bond theory.
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    • Recent applications of Rosos program include
    • Int. J. Quantum Chem. 1979, 16, 1033. Recent applications of Rosos program include
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.