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.


Published in:
Chemical Communications (London), 48, 74, 9239 - 9241
Year:
2012
Publisher:
Cambridge, Royal Soc Chemistry
ISSN:
0009-241X
Keywords:
Laboratories:




 Record created 2012-07-23, last modified 2018-03-18


Rate this document:

Rate this document:
1
2
3
 
(Not yet reviewed)