The topology of the molecular charge distribution and the electric field gradient at the N atom in nitriles

1989 ◽  
Vol 91 (1) ◽  
pp. 293-299 ◽  
Author(s):  
Yosslen Aray ◽  
Juan Murgich
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Charge Distribution ◽  
Molecular Charge

The topology of the valence shell and the electric field gradient at the nitrogen nucleus in aziridines

1996 ◽  
Vol 74 (6) ◽  
pp. 1116-1120
Author(s):  
Félix Rosillo ◽  
Yosslen Aray ◽  
Jesús Rodríguez ◽  
Juan Murgich
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Charge Density ◽  
Field Gradient ◽  
Valence Shell ◽  
Nitrogen Nucleus ◽  
Principal Axes ◽  
Molecular Charge ◽  
Charge Concentration ◽  
C And N

The ab initio molecular charge density ρ(r) of substituted aziridines was calculated at the MP2 level for R = -H, -CH3, -CF3, -Cl, -NO2, -CN, -OH, -NO, and -F. The use of the topology of the Laplacian of ρ(r) allowed the analysis of the electric field gradient (EFG) at the nitrogen nucleus directly in terms of its valence shell charge concentration. The EFG changed sign and the orientation of its y- and z-axes with respect to aziridine when R = -Cl, -NO2, -CN, -OH, -NO, and -F. The changes in the EFG in these aziridines upon substitution were correlated with those calculated in the valence charge concentrations along the direction of the N—R bond. The sign of the qzz component and the orientation of the principal axes of the EFG tensor were found to be determined by the relative value of the contributions from the charge concentrations at the points in the valence shell along the N—C and N—R bond directions. Key words: molecular charge distribution, aziridines, Laplacian of the charge density, electric field gradient.

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