Electron Properties of Carbamazepine Drug in Form III

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.