The Townes and Dailey approach to the interpretation of NQR parameters in the light of non-empirical calculations. Three-membered rings
✍ Scribed by M. Yu. Balakina; O. D. Fominykh; I. D. Morozova; D. Ya. Osokin
- Publisher
- John Wiley and Sons
- Year
- 1995
- Tongue
- English
- Weight
- 485 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0749-1581
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
The nuclear and electronic contributions to the EFG tensor components eq~ii~ at ^14^N, ^17^O, ^33^S and ^35^Cl 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.