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Communication

Charge-Assisted Encapsulation of Two Chlorides by a Hexaprotonated Azamacrocycle

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Md. Alamgir Hossain*†, Musabbir A. Saeed†, Frank R. Fronczek‡, Bryan M. Wong§, Kalpana R. Dey†, John S. Mendy† and Don Gibson†

^† Department of Chemistry and Biochemistry, Jackson State University, Jackson, Mississippi 39217

^‡ Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803

^§ Materials Chemistry Department, Sandia National Laboratories, Livermore, California 94551

Cryst. Growth Des., 2010, 10 (4), pp 1478–1481

DOI: 10.1021/cg100110f

Publication Date (Web): March 17, 2010

*To whom correspondence should be addressed. E-mail: alamgir@chem.jsums.edu.

Section:

Heterocyclic Compounds (More than One Hetero Atom)

Abstract

A chloride complex of a hexaprotonated azamacrocycle has been isolated, and its structure has been determined by X-ray crystallography showing two encapsulated chloride anions in the cavity. The two internal guests are coordinated at two binding sites on the opposite side of the macrocycle through trigonal recognition by hydrogen-bonding interactions. The other four chlorides are located outside the cavity, each with a single hydrogen bond from secondary amines. Ab initio calculations based on density functional theory (DFT) suggest that the encapsulation of two chlorides inside the cavity leads to a significant charge transfer from the anions to the protonated amines.

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This article has been cited by 2 ACS Journal articles (2 most recent appear below).

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The Journal of Physical Chemistry C2011 Article ASAP
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  The Journal of Physical Chemistry C2011 Article ASAP
  The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid functionals with ...
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A C₃ Symmetric Nitrate Complex with a Thiophene-Based Tripodal Receptor
Muhammet Işıklan, Musabbir A. Saeed, Avijit Pramanik, Bryan M. Wong, Frank R. Fronczek, and Md. Alamgir Hossain
Crystal Growth & Design2011 11 (4), 959-963
- A C₃ Symmetric Nitrate Complex with a Thiophene-Based Tripodal Receptor
  Muhammet Işıklan, Musabbir A. Saeed, Avijit Pramanik, Bryan M. Wong, Frank R. Fronczek, and Md. Alamgir Hossain
  Crystal Growth & Design2011 11 (4), 959-963
  A thiophene-based tripodal receptor has been synthesized, and its complexes with nitrate and iodide have been determined by single-crystal X-ray analysis. In the nitrate complex, one nitrate is encapsulated in a selective orientation, forming a C3 ...
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History

Published In Issue April 07, 2010
Article ASAPMarch 17, 2010
Received: January 25, 2010
Revised: March 09, 2010

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Communication

Charge-Assisted Encapsulation of Two Chlorides by a Hexaprotonated Azamacrocycle

Abstract

Citing Articles

Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations

Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations

A C₃ Symmetric Nitrate Complex with a Thiophene-Based Tripodal Receptor