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Issue 31, 2014
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Intermolecular interactions in organic crystals: gaining insight from electronic structure analysis by density functional theory

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Abstract

Conceptual density functional theory is exploited to extend the HSAB (hard and soft acids and bases) principle for investigating the locality and regioselectivity of intermolecular interactions in organic crystals. Local hardness and softness, facilitated by Hirshfeld analysis, appear to quantitatively characterize the strength of intermolecular interactions.

Graphical abstract: Intermolecular interactions in organic crystals: gaining insight from electronic structure analysis by density functional theory

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Publication details

The article was received on 27 Feb 2014, accepted on 14 Apr 2014 and first published on 15 Apr 2014


Article type: Highlight
DOI: 10.1039/C4CE00411F
Author version available: Download Author version (PDF)
Citation: CrystEngComm, 2014,16, 7162-7171
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    Intermolecular interactions in organic crystals: gaining insight from electronic structure analysis by density functional theory

    M. Zhang and T. Li, CrystEngComm, 2014, 16, 7162
    DOI: 10.1039/C4CE00411F

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