Electronic Resource
Chichester
:
Wiley-Blackwell
Organic Magnetic Resonance
2 (1970), S. 63-69
ISSN:
0030-4921
Keywords:
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
An approximate procedure for the calculation of diamagnetic shielding in molecules is presented. The method proposed is based on the ‘complete neglect of differential overlap’ (CNDO) molecular wave functions and is formulated according to the zero differential overlap (ZDO) approximation. The results obtained with several CNDO-type wave functions for diatomic and polyatomic molecules are in very good agreement with non-empirical SCF calculations. The 14N diamagnetic shielding constants in several molecules were computed and some approximations usually adopted in the interpretation of 14N chemical shifts are critically discussed. It was shown that in some cases the observed 14N chemical shifts cannot be interpreted solely in terms of the paramagnetic contribution to the shielding constant.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1270020108
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