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Crystals 2016, 6(3), 31;

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

Interdisciplinary Nanotoxicity Center, Department of Chemistry, Jackson State University, Jackson, MS 39217, USA
Drug Design & Discovery Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China
Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA
Author to whom correspondence should be addressed.
Academic Editor: Sławomir J. Grabowski
Received: 31 January 2016 / Revised: 15 March 2016 / Accepted: 16 March 2016 / Published: 22 March 2016
(This article belongs to the Special Issue Analysis of Hydrogen Bonds in Crystals)
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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. View Full-Text
Keywords: hydrogen bonds; halides; azamacrocyclic receptor; DFT hydrogen bonds; halides; azamacrocyclic receptor; DFT

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Wang, J.; Gu, J.; Hossain, M.A.; Leszczynski, J. Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor. Crystals 2016, 6, 31.

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