First-Principles Calculations for Chemical Reaction between Sodium Diethyldithiocarbamate and Transition-Metal (Cr) atom to Produce Cr(DDC)3 and Cr(DDC)2ODDC

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著者

    • Muhida Rifki Muhida Rifki
    • Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan
    • Rempillo Ofelia
    • Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan
    • Rahman Mahmudur
    • Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan
    • Matsumoto Shigeno
    • Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan
    • Kasai Hideaki
    • Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan

抄録

We investigate the chemical reaction between a Cr transition-metal atom and sodium diethyldithiocarbamate (NaDDC), a complexing agent used to detect and extract Cr in human blood samples. Using density-functional-theory-based calculations, we determine their stable structures of Cr(DDC)2ODDC and Cr(DDC)3 complexes and obtain their dissociation energies. We found dissociation energies of $-10.66$ and $-3.24$ eV for Cr(DDC)2ODDC and Cr(DDC)3 complexes, respectively. Hence, on the basis of dissociation energies, we have verified that the reaction of NaDDC with Cr produces Cr(DDC)2ODDC as a major product.

収録刊行物

  • Japanese journal of applied physics. Pt. 2, Letters

    Japanese journal of applied physics. Pt. 2, Letters 45(41), L1103-L1105, 2006-10-25

    Japan Society of Applied Physics

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各種コード

  • NII論文ID(NAID)
    10018340950
  • NII書誌ID(NCID)
    AA10650595
  • 本文言語コード
    EN
  • 資料種別
    SHO
  • ISSN
    0021-4922
  • NDL 記事登録ID
    8520281
  • NDL 雑誌分類
    ZM35(科学技術--物理学)
  • NDL 請求記号
    Z54-J337
  • データ提供元
    CJP書誌  NDL  JSAP 
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