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Experimental and theoretical charge density studies of tetrafluorophthalonitrile and tetrafluoroisophthalonitrile

Experimental and theoretical charge density studies of tetrafluorophthalonitrile and tetrafluoroisophthalonitrile
Experimental and theoretical charge density studies of tetrafluorophthalonitrile and tetrafluoroisophthalonitrile
The experimental electron density distributions (EDD) in tetrafluorophthalonitrile and tetrafluoroisophthalonitrile have been determined from a multipole refinement with use of accurate X-ray diffraction data collected at 100 K. As hydrogen atoms pose a serious challenge to a successful X-ray based EDD determination due to their diminishing diffraction power, the absence of any such atoms in the studied complexes is an important advantage. The experimental EDD is compared with theoretical densities resulting from high-level ab initio and DFT calculations using the atoms in molecules theory. Topological analysis of the electron density was used to compare the two different isomers and to estimate the similarity of identical functional groups in different crystalline environments. Comparison with theoretical results reveals subtle differences in C-F bonds. The experimental molecular electrostatic potential satisfactorily explains the observed differences in the patterns of weak intermolecular interactions.
ray-diffraction data, topological analysis, crystal-structures, parameters, fluorine, molecule, foof
1520-5207
3663-3672
Hibbs, David E.
92245583-6eb5-4afc-9093-57377cd6abf4
Overgaard, Jacob
23136956-25b6-4dfe-b579-5dd1157c16d8
Platts, James A.
2df1575c-ebd8-4dac-af9e-1590b47f0a73
Waller, Mark P.
82f730f4-4ff8-4795-9737-613db06dcc75
Hursthouse, Michael B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Hibbs, David E.
92245583-6eb5-4afc-9093-57377cd6abf4
Overgaard, Jacob
23136956-25b6-4dfe-b579-5dd1157c16d8
Platts, James A.
2df1575c-ebd8-4dac-af9e-1590b47f0a73
Waller, Mark P.
82f730f4-4ff8-4795-9737-613db06dcc75
Hursthouse, Michael B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da

Hibbs, David E., Overgaard, Jacob, Platts, James A., Waller, Mark P. and Hursthouse, Michael B. (2004) Experimental and theoretical charge density studies of tetrafluorophthalonitrile and tetrafluoroisophthalonitrile. The Journal of Physical Chemistry B, 108 (11), 3663-3672. (doi:10.1021/jp037700l).

Record type: Article

Abstract

The experimental electron density distributions (EDD) in tetrafluorophthalonitrile and tetrafluoroisophthalonitrile have been determined from a multipole refinement with use of accurate X-ray diffraction data collected at 100 K. As hydrogen atoms pose a serious challenge to a successful X-ray based EDD determination due to their diminishing diffraction power, the absence of any such atoms in the studied complexes is an important advantage. The experimental EDD is compared with theoretical densities resulting from high-level ab initio and DFT calculations using the atoms in molecules theory. Topological analysis of the electron density was used to compare the two different isomers and to estimate the similarity of identical functional groups in different crystalline environments. Comparison with theoretical results reveals subtle differences in C-F bonds. The experimental molecular electrostatic potential satisfactorily explains the observed differences in the patterns of weak intermolecular interactions.

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More information

Published date: 18 March 2004
Keywords: ray-diffraction data, topological analysis, crystal-structures, parameters, fluorine, molecule, foof

Identifiers

Local EPrints ID: 20229
URI: http://eprints.soton.ac.uk/id/eprint/20229
ISSN: 1520-5207
PURE UUID: 1a25408b-c6e8-4b9e-ba8c-31f5bf26bedc

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Date deposited: 21 Feb 2006
Last modified: 15 Mar 2024 06:23

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Contributors

Author: David E. Hibbs
Author: Jacob Overgaard
Author: James A. Platts
Author: Mark P. Waller

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