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

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DOIResolve DOI: http://doi.org/10.1002/chem.200501317
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TypeArticle
Journal titleChemistry: A European Journal
Volume12
Issue20
Pages52315237; # of pages: 7
AbstractClassical 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 α phase and low-density β0 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 β0 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.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12338582
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Record identifiera7a81447-1f84-4a6f-84e9-d80408276f02
Record created2009-09-10
Record modified2016-05-09
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