Russian Journal of Applied Chemistry

, Volume 88, Issue 4, pp 682–686 | Cite as

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

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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.

Keywords

Cyclohexane Guest Molecule Pyrazine Methyl Cyclohexane Guest Complex 

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Copyright information

© Pleiades Publishing, Ltd. 2015

Authors and Affiliations

  1. 1.Xuzhou Institute of TechnologyXuzhouPR China
  2. 2.Faculty of ScienceBeijing University of Chemical TechnologyBeijingPR China

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