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Issue 11, 2012

In-plane pyridinium cation reorientation in bis-thiourea chloride, bromide and iodide: quasielastic neutron scattering combined with molecular dynamics simulations

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Abstract

We have studied the dynamics of bis-thiourea pyridinium chloride and bromide by means of quasielastic neutron scattering (QENS). The QENS data allow describing the geometry of the in-plane motion of the pyridinium cation and reveal that it is similar to the motion previously observed in bis-thiourea pyridinium iodide. Molecular dynamics (MD) simulations have been performed to investigate the cation dynamics on the high temperature phase of the full series of compounds: bis-thiourea pyridinium chloride, bromide and iodide. Three different models of intermolecular potential have been tested and the agreement between the simulated and experimental elastic incoherent structure factors (EISFs) is used to select the more realistic one. The detailed analysis of the MD results indicates that Coulombic interactions together with the formation of hydrogen bonds between the pyridinium cation and the host sublattice influence strongly the geometry of the in-plane cation reorientation.

Graphical abstract: In-plane pyridinium cation reorientation in bis-thiourea chloride, bromide and iodide: quasielastic neutron scattering combined with molecular dynamics simulations

Article information


Submitted
21 Nov 2011
Accepted
19 Jan 2012
First published
19 Jan 2012

Phys. Chem. Chem. Phys., 2012,14, 3949-3959
Article type
Paper

In-plane pyridinium cation reorientation in bis-thiourea chloride, bromide and iodide: quasielastic neutron scattering combined with molecular dynamics simulations

A. Pajzderska, M. A. Gonzalez and J. Wąsicki, Phys. Chem. Chem. Phys., 2012, 14, 3949 DOI: 10.1039/C2CP23668K

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