a priori Calculations of molecular physical constants: II—an improvement in chemical shift calculations using a modified version of the CNDO/S method
- 1 May 1976
- journal article
- research article
- Published by Wiley in Magnetic Resonance in Chemistry
- Vol. 8 (5) , 271-272
- https://doi.org/10.1002/mrc.1270080512
Abstract
A modification is introduced into the CNDO/S method which takes into account electronegativity differences between atoms in a molecule. Results of 13C chemical shift calculations are largely improved by such a procedure with respect to those obtained using conventional CNDO/S wave functions.Keywords
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