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Some calculations of the local diamagnetic contribution to nuclear screening constants
Author(s) -
JallaliHeravi M.,
Webb G. A.,
Witanowski M.
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.1270120504
Subject(s) - diamagnetism , parameterized complexity , dipole , atom (system on chip) , atomic physics , chemistry , nitrogen atom , physics , quantum mechanics , mathematics , group (periodic table) , magnetic field , computer science , combinatorics , embedded system
Some INDO/S parameterized calculations of local diamagnetic contributions to some carbon and nitrogen screening constants are reported. It is shown that Pople's local term model provides data which are in satisfactory agreement with X‐ray photoelectron results. The restricted atom‐dipole model also provides reasonable agreement. However the complete atom‐dipole expression is found to be incompatible with the experimental data due to the presence of a non‐local contribution.