A density functional study of mono- and difluoropropenes
by Baker, J.; Muir, M.
A number of physical and chemical properties of all possible mono-and selected difluoropropenes have been investigated using semiempirical, standard ab initio and density functional methods, with particular emphasis on hybrid HF-DFT functionals that mix part of the exact Hartree-Fock exchange in with the density functional. We have included two hybrid functionals in our study-Becke's original 3-parameter ACM functional (also known as B3PW91) and the popular B3LYP functional. Results for the two functionals are very similar and generally among the best reported, although the ACM functional seems to be better for geometries than B3LYP. The semiempirical methods (especially MNDO) give a poor picture of the chemistry of the monofluoropropenes, with relative energies and derived potential energy surfaces often qualitatively incorrect. We make a number of predictions as to the geometries and energetics of the difluoropropenes; we consider our 'best' theoretical bond lengths to have a maximum error of 0.02 Angstrom.
- Journal
- Journal of Fluorine Chemistry
- Volume
- 89
- Issue
- 2
- Year
- 1998
- Start Page
- 145-166
- URL
- https://dx.doi.org/10.1016/s0022-1139(98)00107-9
- ISBN/ISSN
- 1873-3328; 0022-1139
- DOI
- 10.1016/s0022-1139(98)00107-9