Gas phase structures of trifluoroacetyl chloride, CF3C(O)Cl, and chlorodifluoroacetyl chloride, CF2ClC(O)Cl

Article abstract of DOI:10.1016/0022-2860(95)09187-4

The geometric structures of trifluoroacetyl chloride, CF₃C(O)Cl, and chlorodifluoroacetyl chloride, CF₂ClC(O)Cl were determined by gas electron diffraction. The CF₃ group in CF₃C(O)Cl adopts an eclipsed orientation relative to the C=O double bond. In the predominant conformer of CF₂ClC(O)Cl (93(3)%) the two chlorine atoms are gauche to each other (6(ClCCCl) = 75.4(10)°) with a small contribution of the trans form (Θ(ClCCCl) = 180°). The experimental geometric parameters are compared to those obtained by ab initio calculations.