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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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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cited_by cdi_FETCH-LOGICAL-c320t-24e40b733c598419c9daa5f25d043933d583a2a199b57bf145fff2235d1799743
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description 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.
doi_str_mv 10.1039/c2cc33886f
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source Royal Society of Chemistry:Jisc Collections:Royal Society of Chemistry Read and Publish 2022-2024 (reading list)
subjects Computation
Criteria
Screening
Utilities
title π-Depletion as a criterion to predict π-stacking ability
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