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

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

Research output: Contribution to journalArticle

2 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)9882-9884
Number of pages3
JournalChemical Communications
Volume47
Issue number35
DOIs
Publication statusPublished - 2011

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    Martin, A. D., Boulos, R. A., Iyer, K. S., Sobolev, A. N., Bond, C. S., Atwood, J. L., Dalgarno, S. J., & Raston, C. L. (2011). Solvent and hydrogen confinement in molecular capsules-Hirshfeld surface and molecular simulation analysis. Chemical Communications, 47(35), 9882-9884. https://doi.org/10.1039/c1cc13038b