𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

✍ Scribed by F. De Proft; C. Van Alsenoy; A. Peeters; W. Langenaeker; P. Geerlings

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
123 KB
Volume
23
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Hirshfeld partitioning of the electron d
Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties
✍ F. De Proft; R. Vivas–Reyes; A. Peeters; C. Van Alsenoy; P. Geerlings 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 94 KB

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