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

RW Zoellner, CD Latham, JP Goss, WG Golden, R Jones and PR Briddon
Journal of Fluorine Chemistry

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 C2v-symmetry global minimum staggered-conformer.

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