title: Hirshfeld partitioning of the electron density: atomic dipoles and their relation with functional group properties.
abstract: 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.
authors.affiliation: Eenheid Algemene Chemie, Vrije Universiteit Brussel, Faculteit Wetenschappen, Pleinlaan 2, 1050 Brussels, Belgium.
authors.forename: F
authors.initials: F
authors.lastname: De Proft
authors.forename: R
authors.initials: R
authors.lastname: Vivas-Reyes
authors.forename: A
authors.initials: A
authors.lastname: Peeters
authors.forename: C
authors.initials: C
authors.lastname: Van Alsenoy
authors.forename: P
authors.initials: P
authors.lastname: Geerlings