Computational study of methyl group dynamics in the hydroquinone clathrate of acetonitrile
Date
2012
Authors
Nemkevich, Alexandra
Corry, Ben
Spackman, Mark A
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Royal Society of Chemistry
Abstract
We report molecular dynamics simulations of the acetonitrile clathrate of hydroquinone, with a focus on the dynamics of acetonitrile methyl groups. There are three inequivalent acetonitrile molecules in the unit cell, one with its dipole parallel to the c-axis, and the other two antiparallel. Although these three guest molecules have previously been found to exhibit two slightly different frequencies of rotation over a wide range of temperatures, the frequencies could not be assigned to specific methyl groups. Perhaps counterintuitively, our simulations suggest that the molecule with the lower frequency is one of the two molecules oriented the same way, the different dynamical behaviour being due to subtle differences in the environments of the molecules.
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Physical Chemistry Chemical Physics
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Journal article
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2037-12-31