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Issue 4, 2008
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Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals

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Abstract

Ab initio electrostatic potentials for molecules can readily be mapped onto their Hirshfeld surfaces and displayed within a crystal packing diagram. In this manner the close molecular contacts in the crystal can be rationalized and discussed in terms of the electrostatic complementarity of touching surface patches in adjacent molecules. By way of example a detailed discussion is given of molecular electrostatic potentials for a large number of small, symmetric, cyclic molecules that crystallize in space groupsP41212 or P43212, with a focus on the qualitative insight that can be obtained and the ways in which this complements the intermolecular electrostatic energies recently reported for some of these materials.

Graphical abstract: Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals

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Publication details

The article was received on 03 Oct 2007, accepted on 03 Dec 2007 and first published on 17 Jan 2008


Article type: Paper
DOI: 10.1039/B715227B
CrystEngComm, 2008,10, 377-388

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    Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals

    M. A. Spackman, J. J. McKinnon and D. Jayatilaka, CrystEngComm, 2008, 10, 377
    DOI: 10.1039/B715227B

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