A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid
A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid
The phonon modes of crystalline benzoic acid have been investigated using terahertz time-domain spectroscopy, rigid molecule atom–atom model potential and plane-wave density functional theory lattice dynamics calculations. The simulation results show good agreement with the measured terahertz spectra and an assignment of the terahertz absorption features of benzoic acid is made with the help of both computational methods. Focussing on the strongest interactions in the crystal, we describe each vibration in terms of distortions of the benzoic acid hydrogen bonded dimers that are present in the crystal structure. The terahertz spectrum is also shown to be highly sensitive to the location of the carboxylic acid hydrogen atoms in the cyclic hydrogen-bonded dimers and we have systematically explored the influence of the observed disorder in the hydrogen atom positions on the lattice dynamics.
5329-5340
Li, Ruoyu
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Zeitler, J. Axel
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Tomerini, Daniele
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Parrott, Edward P. J.
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Gladden, Lynn F.
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Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
29 March 2010
Li, Ruoyu
f020ab81-087e-4539-8235-45fae44cd53b
Zeitler, J. Axel
59b93a41-3e55-4aee-8f07-d150296fc12b
Tomerini, Daniele
a13fe49b-f28f-4c39-baf9-85b6a4246299
Parrott, Edward P. J.
0f64a7cd-afc2-415f-b73c-430fd8831c32
Gladden, Lynn F.
d3536b45-d955-4cb3-8762-f9a994b4b52c
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Li, Ruoyu, Zeitler, J. Axel, Tomerini, Daniele, Parrott, Edward P. J., Gladden, Lynn F. and Day, Graeme M.
(2010)
A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid.
Physical Chemistry Chemical Physics, 12 (20), .
(doi:10.1039/B926536H).
Abstract
The phonon modes of crystalline benzoic acid have been investigated using terahertz time-domain spectroscopy, rigid molecule atom–atom model potential and plane-wave density functional theory lattice dynamics calculations. The simulation results show good agreement with the measured terahertz spectra and an assignment of the terahertz absorption features of benzoic acid is made with the help of both computational methods. Focussing on the strongest interactions in the crystal, we describe each vibration in terms of distortions of the benzoic acid hydrogen bonded dimers that are present in the crystal structure. The terahertz spectrum is also shown to be highly sensitive to the location of the carboxylic acid hydrogen atoms in the cyclic hydrogen-bonded dimers and we have systematically explored the influence of the observed disorder in the hydrogen atom positions on the lattice dynamics.
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Published date: 29 March 2010
Organisations:
Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry
Identifiers
Local EPrints ID: 343431
URI: http://eprints.soton.ac.uk/id/eprint/343431
ISSN: 1463-9076
PURE UUID: e896ba9b-791a-4d61-82be-c6d25882f237
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Date deposited: 08 Oct 2012 11:09
Last modified: 15 Mar 2024 03:44
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Contributors
Author:
Ruoyu Li
Author:
J. Axel Zeitler
Author:
Daniele Tomerini
Author:
Edward P. J. Parrott
Author:
Lynn F. Gladden
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