Issue 4, 2008

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

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

Article information

Article type
Paper
Submitted
03 okt. 2007
Accepted
03 des. 2007
First published
17 jan. 2008

CrystEngComm, 2008,10, 377-388

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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