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.