The charge distribution and the electric field gradient at the nuclei of two‐coordinated N atoms

Abstract:

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. Copyright © 1991 John Wiley & Sons, Inc.

Año de publicación:

1991

Keywords:

Fuente:

scopus