The C—CI Bonds in α -2,4,6-tris(trichIoromethyl)-1,3,5-trioxane, α -Parachloral, (Cl3CCHO)3. A 35Cl-NQR Single Crystal Study

Abstract

By single crystal 35C1-NQR Zeeman spectroscopy, the five independent 35Cl nuclear quadrupole coupling tensors in a-parachloral, (Cl3CCHO)3, have been studied at 24 ± 2 °C. The directions of the electric field gradient (EFG) tensor components have been determined. The principal axes Φ are within ± 0.8° parallel to the C-Cl bond directions found by X-ray diffraction. Very small asymmetry parameters in the range 0.002 ≦ η ≦ 0.046 are characteristic for the EFG tensors of chlorine atoms bound to carbon atoms in aliphatic systems. The five nuclear quadrupole coupling constants are in the range 76.752 ≦ e2qQh-1/MRz ≦ 78.155. The orientation of the principal axes Φxx and Φyy can be correlated to the molecular structure.