title: π-Depletion as a criterion to predict π-stacking ability.
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.
authors.affiliation: Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
authors.forename: Jérôme F
authors.initials: JF
authors.lastname: Gonthier
authors.forename: Stephan N
authors.initials: SN
authors.lastname: Steinmann
authors.forename: Loïc
authors.initials: L
authors.lastname: Roch
authors.forename: Albert
authors.initials: A
authors.lastname: Ruggi
authors.forename: Nicolas
authors.initials: N
authors.lastname: Luisier
authors.forename: Kay
authors.initials: K
authors.lastname: Severin
authors.forename: Clémence
authors.initials: C
authors.lastname: Corminboeuf