ISSN:
0749-1581
Keywords:
non-empirical calculations
;
NQR parameters
;
Townes and Dailey theory
;
three-membered rings
;
LMO approach
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The 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.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1260331002
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