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Volumn 47, Issue 20, 2008, Pages 9518-9527

Modeling of the various minima on the potential energy surface of bispidine copper(II) complexes: A further test for ligand field molecular mechanics

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EID: 55249094111     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic8011052     Document Type: Article
Times cited : (43)

References (57)
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  • 17
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    • Although there is concern that DFT is unable to correctly deal with the Jahn-Teller problem of copper(II, the Born-Oppenheimer approximation is not valid in the vibronic coupling domain),11,17 it seems that for structural modeling there generally is no problem.18
    • 18
  • 34
    • 55249123498 scopus 로고    scopus 로고
    • This clearly leads to larger than usual error limits, but the aim of this paper only was to validate the approach
    • This clearly leads to larger than usual error limits, but the aim of this paper only was to validate the approach.
  • 46
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    • Bruker AXS: Göttingen, Germany
    • Sheldrick, G. M. SADABS-2004-2007; Bruker AXS: Göttingen, Germany, 2004-2007.
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    • University of Göttingen: Göttingen, Germany
    • Sheldrick, G. M. SHELXL-97; University of Göttingen: Göttingen, Germany, 1997.
    • (1997) SHELXL-97
    • Sheldrick, G.M.1
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    • Sheldrick, G. M, Krüger, C, Goddard, R, Eds, Clarendon Press: Oxford, U.K
    • Beurskens, P. T. Crystallographic Computing 3; Sheldrick, G. M., Krüger, C., Goddard, R., Eds.; Clarendon Press: Oxford, U.K., 1985; p 216.
    • (1985) Crystallographic Computing 3 , pp. 216
    • Beurskens, P.T.1
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    • 09; Chemical Computing Group: Montreal, Canada
    • MOE Molecular Operation Environment, 2007.09; Chemical Computing Group: Montreal, Canada, 2007.
    • (2007) MOE Molecular Operation Environment


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.