Abstract
AbstractThe nuclear and electronic contributions to the EFG tensor components eqii at 14N, 17O, 33S and 35Cl nuclei in aziridine, methylaziridine, chloroaziridine, oxirane and thiirane were determined. The nuclear contributions were calculated within classical representations, while electronic contributions were calculated non‐empirically using a 6–31G* basis set within the framework of the LMO approach. On the basis of the analysis of the contributions to the EFG tensor components from definite bond and lone‐pair orbitals, the main concepts of the Townes and Dailey approach were tested.
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