Correlation between the 35 CI NQR Parameters of Chloro-containing Organic and Organometallic Compounds and the Results of ab initio Calculations*
نویسندگان
چکیده
The results of comparison of experimental C1 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 frequency changes on going from one compound to another depend, in general, on the changes of populations of the CI atom p„-orbitals in these compounds and, first of all, of populations of their less diffuse parts.
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