Skip to Main content Skip to Navigation
Journal articles

Electron Properties of Carbamazepine Drug in Form III

Abstract : The experimental electron and electrostatic properties of carbamazepine drug molecule (form III) were determined from accurate high-resolution X-ray diffraction data collected at 100 K. The results are compared to quantum mechanics calculations for gas-phase molecule and multimers. The experimental electron density was refined using the Hansen–Coppens multipole formalism, and the deformation electron density maps are compared to the theoretical ones. Both experimental and theoretical deformation electron density maps presented here are based on Clementi’s promolecule densities used as a reference. The topological analysis of the carbamazepine electron density using Bader’s theory has been carried out, and the integrated atomic charges are presented and compared to those obtained for molecules with equivalent chemical fragments. The charge values compare qualitatively well with those obtained by theoretical calculations. The electrostatic potential features and the interaction electrostatic energies are also discussed.
Complete list of metadatas

Cited literature [54 references]  Display  Hide  Download

https://hal-centralesupelec.archives-ouvertes.fr/hal-02270731
Contributor : Amandine Lustrement <>
Submitted on : Thursday, September 24, 2020 - 8:19:23 PM
Last modification on : Monday, September 28, 2020 - 11:40:07 AM

File

hal-02270731 Manus_CBZ-REVISE...
Files produced by the author(s)

Identifiers

Citation

Nouha El Hassan, Aziza Ikni, Jean-Michel Gillet, Anne Spasojevic-de Bire, Nour Eddine Ghermani. Electron Properties of Carbamazepine Drug in Form III. Crystal Growth and Design, American Chemical Society, 2013, 13 (7), pp.2887-2896. ⟨10.1021/cg4002994⟩. ⟨hal-02270731⟩

Share

Metrics

Record views

56

Files downloads

14