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Crystals 2016, 6(3), 31; doi:10.3390/cryst6030031

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

1
Interdisciplinary Nanotoxicity Center, Department of Chemistry, Jackson State University, Jackson, MS 39217, USA
2
Drug Design & Discovery Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China
3
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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Abstract

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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