Theoretical studies on co-encapsulation of two different guests inside a cylindrical capsular host

Theoretical studies on co-encapsulation of two different guests inside a cylindrical capsular host The co-encapsulation of two different medium guests inside the cavity of the cylindrical capsular host molecule was investigated with DFT calculations in detail. This study addresses the question how the host and two medium co-guest molecules match each other to form the stable weak interaction systems. Computational analyses revealed that the co-encapsulation of two medium guests is more favorable for the formation and stability of the host-guest complex than encapsulating the single guest inside the cavity of the capsular host molecule. The proper filling of the guest molecules accommodated inside the cavity of the capsular host does not only depend on the polarity of the different parts of the capsule, but also depends on the guest’s polarity, congesting degree inside the capsule, and whether there are hydrogen bonds between the host and guest molecules. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Journal of Applied Chemistry Springer Journals

Theoretical studies on co-encapsulation of two different guests inside a cylindrical capsular host

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Publisher
Pleiades Publishing
Copyright
Copyright © 2015 by Pleiades Publishing, Ltd.
Subject
Chemistry; Chemistry/Food Science, general; Industrial Chemistry/Chemical Engineering
ISSN
1070-4272
eISSN
1608-3296
D.O.I.
10.1134/S1070427215040229
Publisher site
See Article on Publisher Site

Abstract

The co-encapsulation of two different medium guests inside the cavity of the cylindrical capsular host molecule was investigated with DFT calculations in detail. This study addresses the question how the host and two medium co-guest molecules match each other to form the stable weak interaction systems. Computational analyses revealed that the co-encapsulation of two medium guests is more favorable for the formation and stability of the host-guest complex than encapsulating the single guest inside the cavity of the capsular host molecule. The proper filling of the guest molecules accommodated inside the cavity of the capsular host does not only depend on the polarity of the different parts of the capsule, but also depends on the guest’s polarity, congesting degree inside the capsule, and whether there are hydrogen bonds between the host and guest molecules.

Journal

Russian Journal of Applied ChemistrySpringer Journals

Published: Jul 14, 2015

References

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