Calculation of some 13C nuclear screening constants
- 1 May 1977
- journal article
- research article
- Published by Wiley in Magnetic Resonance in Chemistry
- Vol. 9 (5) , 241-247
- https://doi.org/10.1002/mrc.1270090502
Abstract
13C screening constants and their anisotropies are calculated within the CNDO/S framework by using gauge dependent atomic orbitals in the molecular orbital description. The calculations include the excited singlet states which are mixed with the ground state by an external magnetic field. Reasonable agreement with available experimental data is obtained in most cases. Comparisons with some ab initio results are also made.Keywords
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