Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties

✍ Scribed by F. De Proft; R. Vivas–Reyes; A. Peeters; C. Van Alsenoy; P. Geerlings

• Publisher: John Wiley and Sons
• Year: 2003
• Tongue: English
• Weight: 94 KB
• Volume: 24
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.10241

✦ Synopsis

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.