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

被引：6

作者：

Ohisa, Masayuki ^{[1
]}

Aida, Misako ^{[1
]}

机构：

[1] Hiroshima Univ, Ctr Quantum Life Sci, Dept Chem, Grad Sch Sci, Higashihiroshima 7398526, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 511卷 / 1-3期

关键词：

SN2 INTERMEDIATE MECHANISM; HYDROPHOBIC HYDRATION; MOLECULAR-DYNAMICS; SN2-SN1; SPECTRUM; AB-INITIO; WATER; ASSOCIATION; CYCLODEXTRIN; SIMULATIONS; SOLVOLYSES;

D O I：

10.1016/j.cplett.2011.06.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 center dot center dot center dot 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. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：62 / 67

页数：6