AB-INITIO CALCULATION OF 4-CLC6H4CH2CL AND PECULIARITIES OF ELECTRON-DENSITY DISTRIBUTION IN THIS MOLECULE

Ab initio calculation of the 4-ClC6H4CH2Cl molecule was performed by t he restricted Hartree-Fock method in the split valence 6-31G basis se t with complete optimization of its geometry. Populations of p-orbital s of atoms of this molecule were analyzed. Cl-35 NQR frequencies and a symmetry parameters of the electric field gradient on Cl-35 nuclei wer e estimated on the basis of the populations of valent p-orbitals of Ci atoms and their components. Good conformity with the experimental val ues was obtained when only less diffuse components of p-orbitals were used in calculations of populations.