Computational study of methyl group dynamics in the hydroquinone clathrate of acetonitrile
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Nemkevich, Alexandra; Corry, Ben; Spackman, Mark A
Description
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]
Collections | ANU Research Publications |
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Date published: | 2012 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/78002 |
Source: | Physical Chemistry Chemical Physics |
DOI: | 10.1039/c2cp23384c |
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File | Description | Size | Format | Image |
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01_Nemkevich_Computational_study_of_methyl_2012.pdf | 1.31 MB | Adobe PDF | Request a copy |
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