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- W2058228299 abstract "Ab initio calculations of electric field gradients (EFG) at 14N and 35Cl nuclei and conversion to the corresponding nuclear quadrupole coupling constants are reported for aziridine and Cl-aziridine molecules. The structural parameters for Cl-aziridine used for these calculations are obtained as a result of gradient optimization at the HF/4–31G∗ level. The mutual orientation of the molecular axes and principal axes of the EFG tensor is presented. To evaluate the main contribution from various bonds and lone pairs to the EFG tensor components, a localized molecular orbital (LMO) analysis is made. The comparison of the results of the calculation with experiment is discussed." @default.
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- W2058228299 date "1993-02-01" @default.
- W2058228299 modified "2023-09-27" @default.
- W2058228299 title "Ab initio calculation of 14N and 35Cl nuclear quadrupole coupling constants in aziridine and Cl-aziridine" @default.
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- W2058228299 doi "https://doi.org/10.1016/0166-1280(93)90048-g" @default.
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