Solvent distributions, solvent orientations and specific hydration regions around 1-adamantyl chloride and adamantane in aqueous solution

抄録

Ab initio molecular orbital theory and Monte Carlo method with molecular mechanics are used to calculate the hydration numbers and solvent configurations around 1-adamantyl chloride in 324 water molecules. In the highest probability region for distribution of water molecules, a water molecule forms two hydrogen bonds with Cl and the adamantane skeleton; in the second highest probability region, a water molecule is located at the rear side. The CH…O interaction in the rear side is enhanced by the Cl substitution. The water orientation in the rear side of 1-adamantyl chloride is different from that around a hydrophobic adamantane molecule.

収録刊行物

• Chemical Physics Letters

  Chemical Physics Letters 511 (1), 62-67, 2011-07-26

  Elsevier Science BV

詳細情報

• CRID: 1573950401241876736
• NII論文ID: 80021872283
• NII書誌ID: AA00602122
• ISSN: 00092614
• Web Site: http://ir.lib.hiroshima-u.ac.jp/00031628
• 本文言語コード: en
• データソース種別:
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