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A study of the use of MINDO/3 parameters in calculations of carbon and nitrogen screening constants

✍ Scribed by M. Jallali-Heravi; G. A. Webb

Publisher
John Wiley and Sons
Year
1979
Tongue
English
Weight
345 KB
Volume
12
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

The calculation of some carbon and nitrogen screening constants and chemical shifts is reported. The independent electron theory developed by Pople is used as the basis of the calculations. Within this framework the MINDO/3 parameterization scheme is employed and shown to provide quantitatively unreliable results. Improved agreement with the experimental data is found when the electronic excitation energies are taken from INDO/S parameterized calculations. The relative lack of success achieved by the MINDO/3 calculations is probably a reflection on the inability to reproduce the electronic excited states satisfactorily.

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