Lookup NU author(s): Dr Jon Goss,
Professor Patrick Briddon
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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.
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
ISSN (print): 0022-1139
ISSN (electronic): 1873-3328
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