Issue 21, 2018

Alkane guest packing drives switching between multimeric deep-cavity cavitand assembly states

Abstract

Alkane guest transfer into aqueous dimeric, tetrameric, hexameric, and octameric assemblies of the deep-cavity cavitand TEMOA is examined using molecular simulations. The experimental transitions between aggregation states strongly correlate with calculated alkane transfer free energy minima, demonstrating the guiding role of guest packing on stabilizing multimeric complexes. The predictive simulation approach described affords a salient rationale as to why octameric assemblies have yet to be experimentally observed.

Graphical abstract: Alkane guest packing drives switching between multimeric deep-cavity cavitand assembly states

Supplementary files

Article information

Article type
Communication
Submitted
02 Jan 2018
Accepted
14 Feb 2018
First published
15 Feb 2018

Chem. Commun., 2018,54, 2639-2642

Alkane guest packing drives switching between multimeric deep-cavity cavitand assembly states

J. W. Barnett, D. Tang, B. C. Gibb and H. S. Ashbaugh, Chem. Commun., 2018, 54, 2639 DOI: 10.1039/C8CC00036K

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