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Inorganic Chemistry
Volumn 46, Issue 23, 2007, Pages 9760-9767
Novel approach to the concept of bond-valence vectors
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Indexed keywords

EID: 36348957796     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic7011809     Document Type: Article
Times cited : (23)
References (33)
  • 4
    • 37049096326 scopus 로고
    • and references therein
    • Brown, I. D. Chem. Soc. Rev. 1978, 7, 359-376 and references therein.
    • (1978) Chem. Soc. Rev , vol.7 , pp. 359-376
    • Brown, I.D.1
  • 9
    • 36348941691 scopus 로고    scopus 로고
    • Brown, I. D. http://www.ccp14.ac.uk/ccp/web-mirrors/i_d_brown/ bond_valence_param/, 2006.
    • Brown, I. D. http://www.ccp14.ac.uk/ccp/web-mirrors/i_d_brown/ bond_valence_param/, 2006.
  • 16
    • 36349021847 scopus 로고    scopus 로고
    • 3 fragments.
    • 3 fragments.
  • 17
    • 36348964710 scopus 로고    scopus 로고
    • Crystal data for cyclic carbonates comprising five- or six-membered ring, chelating carbonate group, and H-bonded dimeric bicarbonate anions with eight-membered ring were retrieved from the CSD (version 5.27, Aug 2006). Structures were included if R < 0.05, the mean σ-(C-C) ≤ 0.01 Å, and the coordinate set is error free. The bond-valence-sum rule was checked, and structures that showed a carbon valence-sum greater than 4.5 v.u. were rejected. The resulting four data sets comprise 35(30), 19(19), 14(13), and 46(38) fragments (entries) for five-membered, six-membered, chelated, and H-bonded ring moieties, respectively.
    • Crystal data for cyclic carbonates comprising five- or six-membered ring, chelating carbonate group, and H-bonded dimeric bicarbonate anions with eight-membered ring were retrieved from the CSD (version 5.27, Aug 2006). Structures were included if R < 0.05, the mean σ-(C-C) ≤ 0.01 Å, and the coordinate set is error free. The bond-valence-sum rule was checked, and structures that showed a carbon valence-sum greater than 4.5 v.u. were rejected. The resulting four data sets comprise 35(30), 19(19), 14(13), and 46(38) fragments (entries) for five-membered, six-membered, chelated, and H-bonded ring moieties, respectively.
  • 20
    • 36348944493 scopus 로고    scopus 로고
    • 4 fragments
    • 4 fragments.
  • 22
    • 36349009181 scopus 로고    scopus 로고
    • 4 fragments
    • 4 fragments.
  • 23
    • 36348946237 scopus 로고    scopus 로고
    • Owing to discrepancy between values reported for rAl-O parameter (1.620 and 1.644 Å in ref 7 and 1.651 Å in ref 9) and lack of data for the Al-C bond, the appropriate bond-valence parameters were calculated. For that purpose, high-accuracy structural data of AlIII complexes comprising AlO6, AlO4, and AlC4 central skeletons were retrieved from CSD (version 5.28, Jan 2007, R ≤ 0.05, σ(C-C) ≤ 0.005 Å, no errors, no disorder, The resulting data sets comprised 35(27, 23(28, and 34(22) fragments(entries) for AlO 6, AlO4, and AlC4 moieties, respectively. Then the rAl-O and rAl-C values which minimized the sum of the squares of the difference between the expected valence of aluminum (3) and the valence calculated from the bond-valence sum were evaluated. The resulting rAl-O and rAl-C bond-v
    • Al-C bond-valence parameters are equal to 1.630 and 1.614 Å, respectively.
  • 24
    • 0000987962 scopus 로고    scopus 로고
    • 2-methoxo)- hexachloromethyl-tris-(tetrahydrofuran)aluminum-trizirconium: Sobota, P.; Przybylak, S.; Utko, J.; Jerzykiewicz, L. B. Organometallics 2002, 21, 3497-3499.
    • 2-methoxo)- hexachloromethyl-tris-(tetrahydrofuran)aluminum-trizirconium: Sobota, P.; Przybylak, S.; Utko, J.; Jerzykiewicz, L. B. Organometallics 2002, 21, 3497-3499.
  • 27
    • 36348969950 scopus 로고    scopus 로고
    • 3E, respectively
    • 3E, respectively.
  • 28
    • 36348931508 scopus 로고    scopus 로고
    • Crystallographic coordinates for NO2E skeletons were retrieved from the CSD (version 5.28, Jan 2007, Structures were included if R ≤ 0.05, the mean σ(C-C) ≤ 0.005 Å, and the coordinate set was error and disorder free. Since the previously reported bond-valence parameter rN-O, 1.361 Å for NIII-O bonds (ref 6) considerably underestimates the bond-valence-sum of nitrogen, the r N-O parameter which minimized the sum of the squares of the difference between the expected valence of nitrogen (3) and the valence calculated from the bond-valence-sum was estimated. Further, for each fragment the bond-valence-sum rule was checked, and if the value differed by 0.30 v.u. or more from the expected oxidation state of 3, then those structures were rejected, and subsequently, a new rN-O was evaluated. The final rN-O value of 1.397 Å was calculated using the data set of 5
    • 2 skeletons.

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