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Intra- and Intermolecular Interactions in Small Bioactive Molecules: Cooperative Features from Experimental and Theoretical Charge-density Analysis by Parthapratim Munshi; Tayur N. Guru Row is a Chemistry article available to read on EtoBox.

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The topological features of the charge densities, ρ(**r**), of three bioactive molecules, 2-thiouracil [2,3-dihydro-2-thioxopyrimidin-4(1__H__)-one], cytosine [4-aminopyrimidin-2(1__H__)-one] monohydrate and salicylic acid (2-hydroxybenzoic acid), have been determined from high-resolution X-ray diffraction data at 90 K. The corresponding results are compared with the periodic theoretical calculations, based on theoretical structure factors, performed using DFT (density-functional theory) at the B3LYP/6-31G\*\* level. The molecules pack in the crystal lattices __via__ weak intermolecular interactions as well as strong hydrogen bonds. All the chemical bonds, including the intra- and intermolecular interactions in all three compounds, have been quantitatively described by topological analysis based on Bader's quantum theory of `__Atoms In Molecules__'. The roles of interactions such as C—H...O, C—H...S, C—H...π and π...π have been investigated quantitatively in the presence of strong hydrogen bonds such as O—H...O, N—H...O and N—H...S, based on the criteria proposed by Koch and Popelier to characterize hydrogen bonds and van der Waals interactions. The features of weak intermolecular

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Author

Parthapratim Munshi; Tayur N. Guru Row

Publisher

International Union of Crystallography; Blackwell Publishing Inc.; International Union of Crystallography (IUCr) (ISSN 0108-7681)

Published

2006

Language

EN

Field

Chemistry (Physical Sciences)