Conformational Structure and Torsional Potential of

J. Phys. Chem. 1994,98, 6293-6296

6293

Conformational Structure and Torsional Potential of Hexachloropropene: A Gas-Phase Electron-Diffraction and ab Initio Investigation Kolbjmn Hagen,' Reidar Sterlevik, and Humayun Kaleem Department of Chemistry, University of Trondheim, AVH, N- 7055 Trondheim, Norway Received: February 23, 1994; Zn Final Form: April 18, 1994"

Gas-phase electron-diffraction data obtained a t 35 1 K, together with a b initio molecular orbital calculations (HF/6-3 1G*) have been used to determine the structure and conformation of hexachloropropene, Cl3C-CCl=CC12. The experimental data may be fitted using a model with a conformer where one carbonchlorine bond is anti to the carbon+arbon double bond. No indications of a second conformer were observed, but small amounts (