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Issue 74, 2012
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π-Depletion as a criterion to predict π-stacking ability

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Abstract

The screening of molecular targets benefits from design criteria, which can identify the most promising candidates. We demonstrate that π-depleted polyaromatic molecules present superior π-stacking ability. This realization is quantified using a computational criterion, LOLIPOP, that detects ideal π-conjugated frameworks. The utility of LOLIPOP is illustrated by identifying tailored chemosensors.

Graphical abstract: π-Depletion as a criterion to predict π-stacking ability

  • This article is part of the themed collection: Aromaticity
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Publication details

The article was received on 30 May 2012, accepted on 24 Jul 2012, published on 25 Jul 2012 and first published online on 25 Jul 2012


Article type: Communication
DOI: 10.1039/C2CC33886F
Citation: Chem. Commun., 2012,48, 9239-9241
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    π-Depletion as a criterion to predict π-stacking ability

    J. F. Gonthier, S. N. Steinmann, L. Roch, A. Ruggi, N. Luisier, K. Severin and C. Corminboeuf, Chem. Commun., 2012, 48, 9239
    DOI: 10.1039/C2CC33886F

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