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Volumn 32, Issue 6, 2007, Pages 573-580

Evidence of Mg-F and Al-F bonds in the [Mg-AI-F] layered double hydroxide by the GIAO method;Mise en evidence des liaisons Mg-F et Al-F dans l'hydroxyde double lamellaire [Mg-Al-F] par la methode GIAO

Author keywords

19F NMR; DFT; Fluoride; GIAO; Layered double hydroxide

Indexed keywords

DENSITY FUNCTIONAL THEORY; FLUORIDE MINERALS; GEOMETRY; NEGATIVE IONS; NUCLEAR MAGNETIC RESONANCE; TENSORS;

EID: 37149008275     PISSN: 01519107     EISSN: None     Source Type: Journal    
DOI: 10.3166/acsm.32.573-580     Document Type: Article
Times cited : (1)

References (17)
  • 1
    • 22144454990 scopus 로고    scopus 로고
    • Les HDL, une famille de composés à structure lamellaire à piliers aux applications variées
    • J.P. Besse, Les HDL, une famille de composés à structure lamellaire à piliers aux applications variées, Nouvelles Scientifiques 59 (1997) 14-16.
    • (1997) Nouvelles Scientifiques , vol.59 , pp. 14-16
    • Besse, J.P.1
  • 4
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behaviour
    • A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic behaviour, Phys. Rev. A 38 (1988) 3098-3100.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 5
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III: The role of exact exchange
    • A. D. Becke, Density-functional thermochemistry. III: The role of exact exchange, J. Chem. Phys. 98 (7) (1993) 5648-5652.
    • (1993) J. Chem. Phys , vol.98 , Issue.7 , pp. 5648-5652
    • Becke, A.D.1
  • 6
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • C. Lee, W. Yang, R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B 37 (1988) 785-789.
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 7
    • 0347170005 scopus 로고
    • Self-Consistent molecular orbital methods. XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies of organic molecules
    • W. J. Hehre, R. Ditchfield, J. A. Pople, Self-Consistent molecular orbital methods. XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies of organic molecules, J. Chem. Phys. 56 (1972) 2257-2261.
    • (1972) J. Chem. Phys , vol.56 , pp. 2257-2261
    • Hehre, W.J.1    Ditchfield, R.2    Pople, J.A.3
  • 8
    • 0036122899 scopus 로고    scopus 로고
    • Si-F bonding in aluminosilicate glasses: Interferences from ab initio NMR calculations
    • Y. Liu, H. Nekvasil, Si-F bonding in aluminosilicate glasses: Interferences from ab initio NMR calculations, American Mineralogist 87 (2002) 339-346.
    • (2002) American Mineralogist , vol.87 , pp. 339-346
    • Liu, Y.1    Nekvasil, H.2
  • 9
    • 40749094858 scopus 로고    scopus 로고
    • R. Ditchfield, Self-consistent perturbation theory of diamagnetism I. A gauge-invariant LCAO method for N.M.R. chemical shifts, Mol. Phys. 27 (1974) 789.
    • R. Ditchfield, Self-consistent perturbation theory of diamagnetism I. A gauge-invariant LCAO method for N.M.R. chemical shifts, Mol. Phys. 27 (1974) 789.
  • 10
    • 11744305193 scopus 로고
    • Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
    • K. Wolinski, J.F. Hilton, P. Pulay, Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations, J. Am. Chem. Soc., 112 (1990) 8251-8260.
    • (1990) J. Am. Chem. Soc , vol.112 , pp. 8251-8260
    • Wolinski, K.1    Hilton, J.F.2    Pulay, P.3
  • 11
    • 0035008568 scopus 로고    scopus 로고
    • Ab initio studies of possible fluorine-bearing four and fivefold coordinated Al species in aluminosilicate glasses
    • Y.Liu, H. Nekvasil, Ab initio studies of possible fluorine-bearing four and fivefold coordinated Al species in aluminosilicate glasses, American Mineralogist 86 (2001) 491-497.
    • (2001) American Mineralogist , vol.86 , pp. 491-497
    • Liu, Y.1    Nekvasil, H.2
  • 12
    • 37149010067 scopus 로고    scopus 로고
    • Standard NMR tables, for instance Bruker Almanac, Bruker GmbH, Karlsruhe, 1991.
    • Standard NMR tables, for instance Bruker Almanac, Bruker GmbH, Karlsruhe, 1991.
  • 13
    • 37149050356 scopus 로고    scopus 로고
    • 19F NMR chemical shifts, 1951 to mid-1967, Wiley-Interscience, New York, 1970.
    • 19F NMR chemical shifts, 1951 to mid-1967, Wiley-Interscience, New York, 1970.
  • 15
    • 33751552884 scopus 로고
    • Anion-exchange reactions of layered double hydroxides
    • M. Meyn, K. Beneke, G. Lagaly, Anion-exchange reactions of layered double hydroxides, Inorg. Chem. 29 (1990) 5201-5207.
    • (1990) Inorg. Chem , vol.29 , pp. 5201-5207
    • Meyn, M.1    Beneke, K.2    Lagaly, G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.