Understanding ground- and excited-state properties of perylene tetracarboxylic acid bisimide crystals by means of quantum chemical computations.

Abstract

Quantum chemical protocols explaining the crystal structures and the visible light absorption properties of 3,4:9,10-perylene tetracarboxylic acid bisimide (PBI) derivates are proposed. Dispersion-corrected density functional theory has provided an intermolecular potential energy of PBI dimers showing several energetically low-lying minima, which… (More)
DOI: 10.1021/ja902512e

Topics

10 Figures and Tables

Cite this paper

@article{Zhao2009UnderstandingGA, title={Understanding ground- and excited-state properties of perylene tetracarboxylic acid bisimide crystals by means of quantum chemical computations.}, author={Hong-mei Zhao and Johannes Pfister and Volker Settels and Manuel Renz and Martin Kaupp and Volker C Dehm and Frank W{\"{u}rthner and Reinhold F. Fink and Bernd Engels}, journal={Journal of the American Chemical Society}, year={2009}, volume={131 43}, pages={15660-8} }