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Calculation of some nitrogen 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.1270090503
Subject(s) - cndo/2 , nitrogen , chemistry , anisotropy , ab initio , molecule , atomic physics , ab initio quantum chemistry methods , computational chemistry , physics , quantum mechanics , organic chemistry
Some nitrogen screening constants and their anisotropies are calculated within the CNDO/S level of approximation. Satisfactory agreement is found with available experimental data in most cases. In general the reported results are in closer agreement with experiment than are those found from ab initio calculations. The calculated data for the isoelectronic molecules N 2 O and CH 2 N 2 would be in better agreement with experiment if the assignments of the two nitrogen nuclei were reversed in both cases. A reasonable correlation is obtained with some observed nitrogen chemical shifts. Contributions arising from electronic transitions are reported for N 2 , HCN, CH 3 CN, CH 3 NC, NO 2 + and NO 2 − .