Jump to main content
Jump to site search

Issue 21, 2018
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 02 Jan 2018, accepted on 14 Feb 2018 and first published on 15 Feb 2018


Article type: Communication
DOI: 10.1039/C8CC00036K
Citation: Chem. Commun., 2018,54, 2639-2642
  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements