Gradient vector field and properties of the experimental electrostatic potential: Application to ibuprofen drug molecule

The present study focuses on the electric field features and related physical properties which can be derived from the topology of the experimental electrostatic potential. These properties were retrieved from the electron density multipole refinement of high-resolution x-ray data collected on a rac...

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Veröffentlicht in:The Journal of chemical physics 2002-04, Vol.116 (14), p.6196-6204
Hauptverfasser: Bouhmaida, Nouzha, Dutheil, Michael, Ghermani, Nour Eddine, Becker, Pierre
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container_end_page 6204
container_issue 14
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container_title The Journal of chemical physics
container_volume 116
creator Bouhmaida, Nouzha
Dutheil, Michael
Ghermani, Nour Eddine
Becker, Pierre
description The present study focuses on the electric field features and related physical properties which can be derived from the topology of the experimental electrostatic potential. These properties were retrieved from the electron density multipole refinement of high-resolution x-ray data collected on a racemic crystal of ibuprofen drug. The electric field lines are depicted around the molecule revealing gradient vector zero flux atomic basins and critical points (CP’s) having a different significance than that brought out by the topology of the electron density. This method emphasizes a partioning of the molecular system mainly governed by the nuclear–electron interaction. The concept of Slater’s nuclear screening is here explored from the inspection of the gradient field zero flux surface separating the atoms in the molecule. Moreover, empirical parameters like covalent or atomic bond radii are accurately estimated from CP–atom distances in the molecular heteroatomic bonds. The local minima of the electrostatic potential are searched around the ibuprofen molecule in order to locate the binding sites for further molecular interactions with biological targets or with excipients in pharmaceutical preparations. Ibuprofen dipole moment is also estimated by a method based upon the fit to the experimental electrostatic potential values generated around the molecule.
doi_str_mv 10.1063/1.1458243
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subjects Binding energy
Chemical bonds
Crystal structure
Drug products
Electric field effects
Electronic density of states
Electrostatics
Molecular dynamics
Molecular structure
X ray diffraction analysis
title Gradient vector field and properties of the experimental electrostatic potential: Application to ibuprofen drug molecule
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