Rotational isomemsm in difluoroacetyl fluoride

The potential energy function for internal rotation of difluoroacetylfluoride around the C-C axis has been obtained by ab initio SCF calculations in a Gaussian basis set. Two minima are predicted with H and F atoms trans (α = O 2) and gauche (α = 107–108°), respectively. Gauche- DFAF is incorrectly...

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Bibliographic Details
Published in:Journal of molecular structure 1977-03, Vol.37 (1), p.17-26
Main Authors: Zaalberg, Magda M., Van Duijneveldt, Frans B.
Format: Article
Language:English
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Summary:The potential energy function for internal rotation of difluoroacetylfluoride around the C-C axis has been obtained by ab initio SCF calculations in a Gaussian basis set. Two minima are predicted with H and F atoms trans (α = O 2) and gauche (α = 107–108°), respectively. Gauche- DFAF is incorrectly predicted to have the lower energy, but the addition or bond functions to the basis reduces the gauche-trans energy difference to −0.1 kcal mole −1. Dipole moments and torsional excitation energies are reported for both conformations and the significance of the computed potential function is critically analyzed. No support has been found for the suggestion that the C-F bonds in the CHF 2-group of gauche-DFAF are significantly different.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(77)87002-6