Journal of Fluorine Chemistry, 121(2), 193-199 (2003)

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

R. W. Zoellner (a), C. D. Latham (b), J. P. Goss (c), W. G. Golden (a), R. Jones (b), P. R. Briddon (c)

(a) Department of Chemistry, Humboldt State University, Arcata, CA 95521-8299, USA

(b) School of Physics, The University of Exeter, Exeter, EX4 4QL, United Kingdom

(c) Department of Physics, The University of Newcastle upon Tyne, Newcastle NE1 7RU, United Kindom

(Received 7 November 2002; revised 16 December 2002; accepted 9 January 2003.)

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 C₂-symmetry ortho-conformer of octafluoropropane that is approximately 0.525 kcal/mol (2.20 kJ/mol) higher in energy than the well-known C_2v-symmetry global minimum staggered-conformer.

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

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