Molecular dynamics simulations of p-tert-butylcalix[4]arene with small guest molecules

Chemistry : a European Journal
Saman AlaviDonald L Thompson

Abstract

Classical molecular dynamics simulations were used to study p-tert-butylcalix[4]arene inclusion compounds with xenon, nitrogen, hydrogen, methane, and sulfur dioxide guest molecules. The calixarene units were taken to be rigid and the intermolecular molecular interactions were modeled as a sum of the van der Waals interactions with parameters from the AMBER force field and electrostatic interactions. Simulations of the high-density alpha phase and low-density beta0 phase of p-tert-butylcalix[4]arene were used to test the force field. The predicted densities of the two phases were found to agree with experimental measurements at 173 K to within 5 %. Simulations were performed with guests placed inside the calixarene cages of the beta0 phase. Guest-host ratios of 1:1 to 1:4 were considered. Changes in the unit-cell volume and density of the phases with the addition of guest molecules and the inclusion energies for the guests were determined. Finally, the dynamics of the guest motion inside the cages were characterized by determining the root-mean-square displacements and velocity autocorrelation functions of the xenon and nitrogen guests.

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Citations

Sep 18, 2007·The Journal of Chemical Physics·John L DaschbachLiem X Dang
Jan 20, 2016·The Journal of Physical Chemistry. a·Paul MurphyMartin J Paterson
Dec 6, 2006·Chemical Communications : Chem Comm·J A RipmeesterI L Moudrakovski
Dec 7, 2007·Chemistry : a European Journal·Saman Alavi, John A Ripmeester
Jul 3, 2008·The Journal of Physical Chemistry. a·John E AdamsCarol A Deakyne
Nov 1, 2008·The Journal of Physical Chemistry. B·Xiao GuZ F Liu
Apr 15, 2010·The Journal of Physical Chemistry. B·John L DaschbachLiem X Dang
Aug 12, 2010·Journal of the American Chemical Society·Matthew D BreiteJohn E Adams
Oct 26, 2013·Journal of the American Chemical Society·Shan JiangAndrew I Cooper

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