Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor

被引：2
|
作者：
Wang, Jing [1 ]
Gu, Jiande [2 ]
Hossain, Md. Alamgir [3 ]
Leszczynski, Jerzy [1 ]
机构：
[1] Jackson State Univ, Dept Chem, Interdisciplinary Nanotox Ctr, Jackson, MS 39217 USA
[2] Chinese Acad Sci, Shanghai Inst Mat Med, Drug Design & Discovery Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China
[3] Jackson State Univ, Dept Chem & Biochem, Jackson, MS 39217 USA
来源：
CRYSTALS | 2016年 / 6卷 / 03期
基金：
美国国家科学基金会;
关键词：
hydrogen bonds; halides; azamacrocyclic receptor; DFT; DENSITY FUNCTIONALS; AB-INITIO; NONCOVALENT INTERACTIONS; RECOGNITION; THERMOCHEMISTRY; COMPLEXES; MOLECULES; SULFATE; BINDING;
D O I：
10.3390/cryst6030031
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
Hydrogen bonds in two halides encapsulated by an azamacrocyclic receptor were studied in detail by the density functional theory (DFT) approaches at B3LYP/6-311++G(d,p) and M06-2X/6-311++G(d,p) levels. The atoms in molecules (AIM) theory and the electron density difference maps were applied for characterizing the hydrogen bond patterns. The results suggest that the fluoride complex has a unique binding pattern which shows a hydrogen bond augmented with ionic bond characteristics.
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页数：11
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