Affiliation:
1. Institute of Technical Chemistry, Ural Branch of the Russian Academy of Sciences, 13 Lenin Str., 614000 Perm, Russia
Abstract
Abstract
The results of ab initio and MNDO calculations of the Cl2C = CHOCH3 , XCOCl (X = CH3 , OCH3 and COCl), 4-ClC6H4CH2Cl, (CNCl)3 and PCl5 with total optimization of their geometry are presented. The ab initio calculations were executed using Hartree-Fock theory and the split valence basis set 6-31G* (RHF/6-31 G*//RHF/6-31G*). Using the calculated p-orbital populations of the CI atoms in these molecules the 35Cl NQR frequencies and asymmetry parameters of the EFG at the 35Cl nuclei have been determined. When the populations of the less diffuse components of orbitals in the split valence basis set are used the calculated and experimenal ν and η values are in good agreement. Linear correlations between these calculated and corresponding experimental ν and η values are obtained. The causes of the nonconformity of the earlier calculated ν and η values and their experimental ones are analysed.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics
Cited by
27 articles.
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