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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
biochemistry, genetics and molecular biology
Charge density and electrostatic potential analyses in paracetamol
Acta Crystallographica Section B: Structural Science, Volume 65, No. 3, Year 2009
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Description
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. © 2009 International Union of Crystallography.
Authors & Co-Authors
Bouhmaida, Nouzha
Morocco, Marakech
Faculté Des Sciences Semlalia
Bonhomme, François
France, Chatenay-malabry
Institut Galien Paris-saclay
Guillot, Benoît
France, Vandoeouvre-les-nancy
Laboratoire de Cristallographie, Résonance Magnétique et Modélisations
Jelsch, Christian
France, Vandoeouvre-les-nancy
Laboratoire de Cristallographie, Résonance Magnétique et Modélisations
Ghermani, Nour Eddine
France, Chatenay-malabry
Institut Galien Paris-saclay
France, Gif-sur-yvette
Laboratoire Structures, Propriétés et Modélisation Des Solides
Statistics
Citations: 37
Authors: 5
Affiliations: 4
Identifiers
Doi:
10.1107/S0108768109008271
ISSN:
01087681
e-ISSN:
01087681