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The structures and properties of tetrafluoromethane, hexafluoroethane, and octafluoropropane using the AIMPRO density functional program

Lookup NU author(s): Dr Jon Goss, Angharad Jones, Professor Patrick Briddon

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Abstract

The AIMPRO density functional program was used to calculate the structures and properties of the three simplest perfluoroalkanes: tetrafluoromethane, hexafluoroethane, and octafluoropropane. The method reproduces both the molecular structures and the vibrational spectra well, and in addition, has identified a new C 2-symmetry ortho -conformer of octafluoropropane that is approximately 0.525 kcal/mol (2.20 kJ/mol) higher in energy than the well-known C2v-symmetry global minimum staggered-conformer. © 2003 Elsevier Science B.V. All rights reserved.


Publication metadata

Author(s): Zoellner RW, Latham CD, Goss JP, Golden WG, Jones R, Briddon PR

Publication type: Article

Publication status: Published

Journal: Journal of Fluorine Chemistry

Year: 2003

Volume: 121

Issue: 2

Pages: 193-199

ISSN (print): 0022-1139

ISSN (electronic): 1873-3328

Publisher: Elsevier

URL: http://dx.doi.org/10.1016/S0022-1139(03)00015-0

DOI: 10.1016/S0022-1139(03)00015-0


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