Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study

The topological and the electrostatic properties of the
aspirin
drug molecule were determined from high-resolution X-ray diffraction
data at 90 K, and the corresponding results are compared with the
theoretical calculations. The electron density at the bond critical
point of all chemical bonds including the intermolecular interactions
of aspirin has been quantitatively described using Bader’s
quantum theory of “Atoms in Molecules”. The electrostatic
potential of the molecule emphasizes the preferable binding sites
of the drug and the interaction features of the molecule, which are
crucial for drug–receptor recognition. The topological analysis
of hydrogen bonds reveals the strength of intermolecular interactions.