Extraction Behavior and Computational Modeling of Na (I) Ions by a Carboxylic Calix [4] arene

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  • UEZU Kazuya
    Department of Chemical Processes and Environments, Faculty of Environmental Engineering, The University of Kitakyushu
  • KUBOTA Fukiko
    Department of Applied Chemistry, Graduate School of Engineering, Kyushu University
  • GOTO Masahiro
    Department of Applied Chemistry, Graduate School of Engineering, Kyushu University

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Other Title
  • カリックス [4] アレーンによるアルカリ金属イオンの抽出挙動と計算化学
  • カリックス 4 アレーン ニ ヨル アルカリ キンゾク イオン ノ チュウシュツ キョドウ ト ケイサン カガク

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A calix [4] arene carboxylic acid derivative was utilized as an extractant for alkaline metal ion separation. The host compound exhibited a high extractability to sodium ion compared to lithium ion and potassium ion. We also discussed the experimental results with a computational modeling by means of semi-empirical and ab initio molecular orbital methods. From the molecular geometries and heat of formation of the calix [4] arene derivative before and after extraction, the important factors for alkaline metal ion separation were found to be its cyclic structure and its cavity size.

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