Correlation between the Cl-35 NQR parameters of chloro-containing organic and organometallic compounds and the results of ab initio calculations

The results of comparison of experimental Cl-35 NQR parameters for a great number of organic and organometallic compounds and estimated ones using ab initio calculations at the RHF/6-31G(d) level were systematized. The NQR fr equency changes on going from one compound to another depend, in general, o n the changes of populations of the Cl atom p(sigma)-orbitals in these comp ounds and, first of all, of populations of their less diffuse parts.