π-Depletion as criterion to predict π-stacking ability
The screening of molecular targets benefits greatly from rational design criteria, which can detect the most promising candidates. We demonstrate that π-depleted polyaromatic molecules present superior π-stacking ability. This counterintuitive realization is quantified using a novel computational criterion, LOLIPOP that identifies π-conjugated frameworks presenting the desired electronic features. The utility of the LOLIPOP criterion is demonstrated by identifing chemosensors presenting enhanced π-stacking ability.
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Gonthier, J., Steinmann, S., Roch, L., Ruggi, A., Luisier, N., Severin, K., & Corminboeuf, C. (2012). π-Depletion as criterion to predict π-stacking ability. Chemical Communications (ChemComm), 48(74), 9239–9241. https://doi.org/10.1039/C2CC33886F
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WOS:000307646700006
2012
48
74
9239
9241
NON-REVIEWED
EPFL