ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
From ab initio SCF-MO calculation using a 6 - 31G** basis set, the relationship between the topology of the charge distribution and the electric field gradient (EFG) at the nuclei of the two-coordinated N atoms was determined in imines with R = H2C =, HFC =, NCHC =, and H3CHC =; di-imides with R = H, F, and CN; and the monocyclic azines with one and two N atoms in it. It was found that the N nuclear quadrupole coupling constant was determined by the nonbonded concentration of N valence shell while the asymmetry parameter has contributions from this shell and also from the rest of the molecule.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560400852
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