π-Depletion as a criterion to predict π-stacking ability

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...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2012-09, Vol.48 (74), p.9239-9241
Main Authors: Gonthier, Jérôme F, Steinmann, Stephan N, Roch, Loïc, Ruggi, Albert, Luisier, Nicolas, Severin, Kay, Corminboeuf, Clémence
Format: Article
Language:English
Subjects:
Computation
Criteria
Screening
Utilities
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Summary: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.
ISSN:1359-7345
1364-548X
DOI:10.1039/c2cc33886f