Hirshfeld partitioning of the electron density: atomic dipoles and their relation with functional group properties.
Atomic dipole moments, derived within the Hirshfeld partitioning of the molecular electron density, have been studied for compounds of the type H-X and Cl-X, for a series of functional groups X frequently encountered in organic molecules. In the case of the H-X compounds, the component of the atomic dipole moment on H along the axis connecting H with the central atom in X is found to be linearly correlated with the electronegativity of X, the hardness of X playing no significant role. In the case of the Cl-X compounds, the situation is less clear. However, evidence seems to point to the conclusion that for these compounds, also the group hardness plays an important role.
De Proft
F
F
Eenheid Algemene Chemie, Vrije Universiteit Brussel, Faculteit Wetenschappen, Pleinlaan 2, 1050 Brussels, Belgium.
Vivas-Reyes
R
R
Peeters
A
A
Van Alsenoy
C
C
Geerlings
P
P