D. Hnyk, J. Macháček, G. Argüello
Jan 18, 2003
Citations
0
Influential Citations
9
Citations
Journal
Journal of Physical Chemistry A
Abstract
The molecular structure of free bis(trifluoromethyl) peroxydicarbonate, CF3OC(O)O−OC(O)OCF3, was investigated by the concerted use of gas electron diffraction and theoretical calculations of various quantities (geometry, energy, vibrational frequencies, 13C NMR chemical shifts). This combined approach justified the assumption that the syn−syn−syn−syn structure with C2 overall symmetry (both CF3 groups synperiplanar to the respective CO bonds and both CO bonds synperiplanar to the O−O bond) is the only observable conformer in the vapor of the title compound. The molecule possesses a skew structure with a dihedral angle of τ(C−O−O−C) = 87.1(21)°. This narrow angle and the short O−O bond, 1.403(19) A, are reproduced satisfactorily by a DFT method.