Excited State Properties of Fluorine-Substituted Hexabenzocoronene： A Quantum-Chemical Characterization

The first fluorine-substituted hexabenzocoronene has been synthesized and its electronic structure and optical properties have been reported [Q. Zhang, et al., Org. Lett. 7 （2005） 5019]. In this letter, the electronic structure and excited state properties of the fluorine-substituted hexabenzocoronene are studied with quantum chemistry method as well as the transition and the charge difference densities. The transition densities show the orientations and strength of the dipole moments and the charge difference densities reveal the orientation and results of the intramolecular charge transfer. The calculated transition energies and oscillator strengths are consistent with the experimental data, and the theoretical results of transition and charge difference densities are valuable to understanding the excited state properties of the fluorine-substituted hexabenzocoronene.

Excited State Properties of Fluorine-SubstitutedHexabenzocoronene: A Quantum-Chemical Characterization

The first fluorine-substituted hexabenzocoronene has been synthesized and its electronic structure and optical properties have been reported [Q. Zhang, et al., Org. Lett. 7 (2005) 5019]. In this letter, the electronic structure and excited state properties of the fluorine-substituted hexabenzocoronene are studied withquantum chemistry method as well as thetransition and the charge difference densities. The transition densitiesshow the orientations and strength of the dipole moments and the chargedifference densities reveal the orientation and results of theintramolecular charge transfer. The calculated transition energies andoscillator strengths are consistent with the experimental data, and thetheoretical results of transition and charge difference densities arevaluable to understanding the excited state properties of thefluorine-substituted hexabenzocoronene.