Spatial Electron Density Distribution of Chlorine Atoms in Molecules of the Series Cl2C = CXX'

Abstract

Abstract The EFG asymmetry parameters at 35Cl nuclei have been measured for polycrystalline compounds of series Cl2C = CHX (X = OR, OCOR) and Cl2C = C(Cl)OCOR at 77 K. For the Cl trans-atoms in molecules Cl2C = CHX, the q values are equal or close to zero. For the Cl cis-atom of these compounds and for all Cl atoms of compounds Cl2C = C(Cl)OCOR, η ~ 6 - 9%. It was shown that the deviation from the axial symmetry of electron distribution of Cl atoms in these compounds is due to the influence not of the geminal, but of a vicinal atom or group directly through the field. The expected p, π -conjugation between the unshared electron pair of halogen and the Ti-electron system of double bond is absent in the molecules studied.