Issue 35, 2011
From the journal:

Chemical Communications

Solvent and hydrogen confinement in molecular capsules—Hirshfeld surface and molecular simulation analysis†

Adam D. Martin,a   Ramiz A. Boulos,a   K. Swaminathan Iyer,a   Alexandre N. Sobolev,a   Charles S. Bond,a   Jerry L. Atwood,c   Scott J. Dalgarno*b  and  Colin L. Raston*a  

* Corresponding authors

a Centre for Strategic Nano-Fabrication, School of Biomedical and Chemical Sciences, University of Western Australia, 35 Stirling Highway, Crawley, Australia
E-mail: colin.raston@uwa.edu.au
Fax: +61(8) 6488 1005
Tel: +61(8) 6488 3326

b School of Engineering and Physical Sciences, Heriot-Watt University, Riccarton, Edinburgh, Scotland
E-mail: S.J.Dalgarno@hw.ac.uk

c Department of Chemistry, University of Missouri at Columbia, 601 S. College Ave, Columbia, USA
Fax: +1 573 882 2754
Tel: +1 573 882 8374

Abstract

Hirshfeld surface analysis of the ‘ordered’ inner phase of the molecular capsule complex, [(chloroform)6@C-n-butylpyrogallol[4]arene)6], provides insight into the intermolecular contacts and orientation of the solvent molecules. Molecular simulations show that adding two or three hydrogen molecules to the six solvent molecules is energetically favoured, and this correlates with NMR studies.

Graphical abstract: Solvent and hydrogen confinement in molecular capsules—Hirshfeld surface and molecular simulation analysis

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Article information

DOI
https://doi.org/10.1039/C1CC13038B
Article type
Communication
Submitted
24 May 2011
Accepted
18 Jul 2011
First published
05 Aug 2011

Chem. Commun., 2011,47, 9882-9884

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Solvent and hydrogen confinement in molecular capsules—Hirshfeld surface and molecular simulation analysis

A. D. Martin, R. A. Boulos, K. S. Iyer, A. N. Sobolev, C. S. Bond, J. L. Atwood, S. J. Dalgarno and C. L. Raston, Chem. Commun., 2011, 47, 9882 DOI: 10.1039/C1CC13038B

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