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The charge distribution and the electric field gradient at the nuclei of two‐coordinated N atoms
Author(s) -
Aray Yosslen,
Soscun Humberto,
Murgich Juan
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400852
Subject(s) - electric field gradient , electric field , distribution (mathematics) , field (mathematics) , charge (physics) , atomic physics , charge density , physics , molecular physics , chemistry , quantum mechanics , mathematics , mathematical analysis , pure mathematics
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 = H 2 C , HFC , NCHC , and H 3 CHC ; 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.