Charge density and electrostatic potential analyses in paracetamol.

  title={Charge density and electrostatic potential analyses in paracetamol.},
  author={Nouzha Bouhmaida and François Bonhomme and Beno{\^i}t Guillot and Christian Jelsch and Nour Eddine Ghermani},
  journal={Acta crystallographica. Section B, Structural science},
  volume={65 Pt 3},
The electron density of monoclinic paracetamol was derived from high-resolution X-ray diffraction at 100 K. The Hansen-Coppens multipole model was used to refine the experimental electron density. The topologies of the electron density and the electrostatic potential were carefully analyzed. Numerical and analytical procedures were used to derive the charges integrated over the atomic basins. The highest charge magnitude (-1.2 e) was found for the N atom of the paracetamol molecule, which is in… CONTINUE READING