Evaluation of Several Computational Methods for the Purpose of Predicting the Structure of a Dinuclear Zinc(II) Complex

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The molecular structure of a dinuclear zinc(II) complex was optimized by several computational methods, including <I>ab initio</I> methods, a DFT method, semi-empirical methods, and molecular mechanics methods. The computed structures were compared with a crystallographically obtained structure. The B3LYP/LANL2DZ method could reproduce the crystal structure well, and an axial-elongation tendency around the zinc(II) ion was also reproduced. The resulting structure could be improved by the MP2/3-21G method, indicating the importance of the configuration interaction. Among the semi-empirical methods, only the PM5 and the PM6 could reproduce the crystal structure. For molecular mechanics methods, applicable parameter sets could be determined to reproduce the crystal structure.

収録刊行物

  • Journal of computer chemistry, Japan  

    Journal of computer chemistry, Japan 7(1), 27-32, 2008-03-15 

    Society of Computer Chemistry, Japan

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各種コード

  • NII論文ID(NAID)
    10021072180
  • NII書誌ID(NCID)
    AA11657986
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    13471767
  • NDL 記事登録ID
    9661286
  • NDL 雑誌分類
    ZP1(科学技術--化学・化学工業) // ZM13(科学技術--科学技術一般--データ処理・計算機)
  • NDL 請求記号
    Z74-C857
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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