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Volumn 1, Issue 18, 1999, Pages 4157-4163

Geometry and electronic structure of bis-(glycinato)-Cu(II) · 2H2O complexes as studied by density functional B3LYP computations

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CARBOXYL GROUP; GLYCINATE COPPER; HYDROGEN; NITROGEN; OXYGEN; WATER;

EID: 0033568818     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a903018b     Document Type: Article
Times cited : (49)

References (59)
  • 38
    • 0009777074 scopus 로고    scopus 로고
    • note
    • The B3LYP method implemented in the Mulliken chemical software used in this study differs slightly from the one defined in the Gaussian quantum chemistry software.
  • 45
    • 0004190995 scopus 로고    scopus 로고
    • as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA
    • This basis set was obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA. Website: http:/wserv1.dl.ac.uk:800/emsl_pnl/basisform.html.
    • Extensible Computational Chemistry Environment Basis Set Database, Version 1.0
  • 54
    • 0009798651 scopus 로고    scopus 로고
    • note
    • Therefore, only the structures optimized without symmetry constraints will be discussed.
  • 55
    • 0009797061 scopus 로고    scopus 로고
    • unpublished results
    • Preliminary computations suggest that also with more coordinating water molecules a significant energy difference between trans and cis isomers continues to exist, T. J. M. de Bruin, A. T. M. Marcelis, H. Zuilhof and E. J. R. Sudhölter, unpublished results.
    • De Bruin, T.J.M.1    Marcelis, A.T.M.2    Zuilhof, H.3    Sudhölter, E.J.R.4
  • 56
    • 0009773814 scopus 로고    scopus 로고
    • note
    • s symmetry.
  • 57
    • 0009796509 scopus 로고    scopus 로고
    • note
    • This transformation takes about 2700 hours CPU time on a SGI R8000 processor.
  • 58
    • 0009752074 scopus 로고    scopus 로고
    • note
    • This is additionally supported by the fact that during the early stages of the optimization the convergence criteria concerning the maximum force and root mean square force have already met, whereas the maximum displacement and root mean square displacement are still very large.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.