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Evaluation of weak intermolecular interactions in molecular crystals via experimental and theoretical charge densities

Munshi, Parthapratim and Row, Tayur Guru N (2005) Evaluation of weak intermolecular interactions in molecular crystals via experimental and theoretical charge densities. In: Crystallography Reviews, 11 (3). pp. 199-241.

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Abstract

Analysis of charge density distributions in molecular crystals has received considerable attention in the last decade both from high-resolution X-ray diffraction studies and from high-level theoretical calculations. An overview of the progress made in deriving one-electron properties, intermolecular interactions in terms of the Atoms in Molecule (AIM) approach (R.F.W. Bader. Atoms in Molecules-A Quantum Theory, Clarendon, Oxford (1990), R.F.W. Bader. J. Phys. Chem., A102, 7314 (1998)) is given with special emphasis on improvements in charge density models and development of both experimental and theoretical techniques to interpret and analyse the nature of weak intermolecular interactions. The significance of the derived results from the charge density of coumarin and its derivatives have been analysed to obtain insights into the nature of intermolecular $C-H \cdot\cdot\cdot O, C-H\cdot\cdot\cdot \pi, \pi \cdot\cdot\cdot \pi , C-H \cdot\cdot\cdot S, and S \cdot\cdot\cdot S$ contacts. The appearance of a 'region of overlap' to segregate hydrogen bonds from van der Waals interactions based on the criteria proposed by Koch and Popelier (U. Koch, P.L.A. Popelier. J. Phys. Chem., 99, 9747 (1995), P.L.A. Popelier. Atoms in Molecules. An Introduction, pp. 150-153, Prentice Hall, UK (2000)) and the identification of differences in energy surfaces in concomitant polymorphs of 3-acetylcoumarin are described.

Item Type: Journal Article
Additional Information: The Copyright belongs to Taylor and Francis.
Keywords: X-ray diffraction;Charge density;ab initio theory;Intermolecular interactions;Crystal engineering;Hydrogen bond limit
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 19 Jan 2006
Last Modified: 27 Aug 2008 11:40
URI: http://eprints.iisc.ernet.in/id/eprint/4949

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