Skip navigation
Skip navigation

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

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]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
URI: http://hdl.handle.net/1885/78002
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/c2cp23384c

Download

File Description SizeFormat Image
01_Nemkevich_Computational_study_of_methyl_2012.pdf1.31 MBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  23 August 2018/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator