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Calculation of some 13 C nuclear screening constants
Author(s) -
Ebraheem K. A. K.,
Webb G. A.
Publication year - 1977
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.1270090502
Subject(s) - cndo/2 , excited state , atomic orbital , ab initio , molecular orbital , atomic physics , singlet state , physics , ground state , field (mathematics) , molecule , electron , quantum mechanics , mathematics , pure mathematics
13 C 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.