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A study of the use of MINDO/3 parameters in calculations of carbon and nitrogen screening constants
Author(s) -
JallaliHeravi M.,
Webb G. A.
Publication year - 1979
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270120310
Subject(s) - mindo , excited state , parameterized complexity , chemistry , nitrogen , atomic physics , basis (linear algebra) , carbon fibers , excitation , computational chemistry , materials science , physics , molecule , quantum mechanics , mathematics , organic chemistry , geometry , combinatorics , composite number , composite material
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.