English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The results of ab initio and MNDO calculations of the Cl 2 C = CHOCH 3  , XCOCl (X = CH 3  , OCH 3  and COCl), 4-ClC 6 H 4 CH 2 Cl, (CNCl) 3  and PCl 5  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  35 Cl NQR frequencies and asymmetry parameters of the EFG at the  35 Cl 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.

Ab initio and MNDO Calculations of the 35 Cl NQR Parameters of Some Organic and Inorganic Molecules