A Quantum Chemical Study on Hydration of Ra (II): Comparison with the Other Hydrated Divalent Alkaline Earth Metal Ions

DOI Web Site 被引用文献2件 参考文献52件
  • MATSUDA Aya
    Department of Chemistry and Biochemistry, Graduate School of Humanities and Sciences, Ochanomizu University, 2-1-1 Ohtsuka, Bunkyo-ku, Tokyo 112-8610, Japan
  • MORI Hirotoshi
    Department of Chemistry and Biochemistry, Graduate School of Humanities and Sciences, Ochanomizu University, 2-1-1 Ohtsuka, Bunkyo-ku, Tokyo 112-8610, Japan

抄録

The thermodynamic properties and electronic structure of hydrated Ra2+ have been investigated using ab initio quantum chemical calculations that apply the relativistic model core potential method and compared with those of the other hydrated divalent alkaline earth metal ions (Mg2+, Ca2+, Sr2+, and Ba2+). The solvation free energies calculated for [Ra (H2O)n]2+ (n = 1–9) in a continuum dielectric media (semi-continuum model) showed that the hydration number of Ra2+ is in the range of 7–9. Natural population analysis (NPA), natural bond orbital (NBO) analysis and localized molecular orbital energy decomposition analysis (LMO-EDA) showed that the dominant interaction between hydrated Ra2+ ions and solvent water molecules is electrostatic interaction to form coordination bonds which have a strong ionic bond character. On the other hand, not only electrostatic interaction but also covalent interaction accompanying charge-transfer from solvent water molecules to the central ion are important in the interaction between hydrated Mg2+ or Ca2+ (lighter divalent alkaline earth metal ions) and solvent water molecules.

収録刊行物

被引用文献 (2)*注記

もっと見る

参考文献 (52)*注記

もっと見る

関連プロジェクト

もっと見る

キーワード

詳細情報 詳細情報について

問題の指摘

ページトップへ