Nour Eddine Ghermani

Charge density and electrostatic potential analyses in paracetamol

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 agreement with the observed nucleophilic attack occurring in the biological media. The electric field generated by the paracetamol molecule was used to calculate the atomic charges using the divergence theorem. This was simultaneously applied to estimate the total electrostatic force exerted on each atom of the molecule by using the Maxwell stress tensor. The interaction electrostatic energy of dimers of paracetamol in the crystal lattice was also estimated.

Investigation of the cytosine–decavanadate interaction from an experimental charge density: a supramolecular arrangement of Na3V10O28(C4N3OH5)3(C4N3OH6)3·10H2O in the solid state

molecular Arrangement of Na3V10O28(C4N3OH5)3(C4N3OH6)3 10H2O in the Solid State. N. Bosnjakovic-Pavlovic , N. Bouhmaida, A. Spasojevic-de Bire, I. Correia, I. Tomaz, F. Avecilla, J. Pessoa, U.B. Mioc, and N.E. Ghermani, Ecole Centrale Paris, SPMS UMR CNRS 8580 1 Grande Voie des Vignes 92295 Châtenay-Malabry, France; Faculty of Physical Chemistry P.O. Box 137, 11001 Belgrade, Serbia-Montenegro; LSM, Faculte des Sciences Semlalia, P.O. Box 2390, 40000 Marrakech, Morocco; Centro de Quimica Estrutural, Instituto Superior Tecnico, Av. Rovisco Pais, P-1049-001 Lisboa, Portugal ; Departamento de Quimica Fundamental, Facultad de Ciencias, Campus da Zapateira s/n, 15071 A Coruna, Spain; PPB UMR CNRS 8612, Faculte de Pharmacie 5 Rue Jean-Baptiste Clement, 92296 Châtenay-Malabry, France. E-mail: nada@spms.ecp.fr, nadab@ffh.bg.ac.yu