Strength of π-Stacking, from Neutral to Cation: Precision Measurement of Binding Energies in an Isolated π-Stacked Dimer
American Chemical Society
Journal of Physical Chemistry Letters
π-Stacking interactions are ubiquitious across chemistry and biochemistry, impacting areas from organic materials and photovoltaics to biochemistry and DNA. However, experimental data is lacking regarding the strength of π-stacking forces—an issue not settled even for the simplest model system, the isolated benzene dimer. Here, we use two-color appearance potential measurements to determine the binding energies of the isolated, π-stacked dimer of fluorene (C13H10) in ground, excited, and ionic states. Our measurements provide the first precise values for π-stacking interaction energies in these states, which are key benchmarks for theory. Indeed, theoretical predictions using ab initio and carefully benchmarked DFT methods are in excellent agreement with experiment.
Kokkin, Damian; Ivanov, Maxim V.; Loman, John; Cai, Jin-Zhe; Rathore, Rajendra; and Reid, Scott A., "Strength of π-Stacking, from Neutral to Cation: Precision Measurement of Binding Energies in an Isolated π-Stacked Dimer" (2018). Chemistry Faculty Research and Publications. 875.
Accepted version. The Journal of Physical Chemistry Letters, Vol. 9, No. 8 (2018): 2058-2061. DOI. © 2018 American Chemical Society. Used with permission.