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The Townes and Dailey approach to the interpretation of NQR parameters in the light of non‐empirical calculations. Three‐membered rings
Author(s) -
Balakina M. Yu.,
Fominykh O. D.,
Morozova I. D.,
Osokin D. Ya.
Publication year - 1995
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260331002
Subject(s) - chemistry , atomic orbital , aziridine , lone pair , thiirane , tensor (intrinsic definition) , basis set , interpretation (philosophy) , computational chemistry , basis (linear algebra) , atomic physics , quantum mechanics , ring (chemistry) , density functional theory , molecule , pure mathematics , physics , electron , organic chemistry , mathematics , geometry , computer science , programming language
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.