Toggle Main Menu Toggle Search

Open Access padlockePrints

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

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


Full text for this publication is not currently held within this repository. Alternative links are provided below where available.


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


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


Altmetrics provided by Altmetric