Topological electron density analysis and electrostatic properties of aspirin: an experimental and theoretical study

Arputharaj, David Stephen and Hathwar, Venkatesha R and Row, Guru Tayur N and Kumaradhas, Poomani (2012) Topological electron density analysis and electrostatic properties of aspirin: an experimental and theoretical study. In: Crystal Growth & Design, 12 (9). pp. 4357-4366.

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Abstract

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 induding 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.

Item Type:	Journal Article
Publication:	Crystal Growth & Design
Publisher:	American Chemical Society
Additional Information:	Copyright of this article belongs to American Chemical Society. USA
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	28 Feb 2013 10:24
Last Modified:	28 Feb 2013 10:28
URI:	http://eprints.iisc.ac.in/id/eprint/45398

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