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Computational study of methyl group dynamics in the hydroquinone clathrate of acetonitrile

Nemkevich, Alexandra; Corry, Ben; Spackman, Mark A


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...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/c2cp23384c


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