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 electron...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.展开更多
基金The project supported by National Natural Science Foundation of China under Grant No. 10374040. The authors thank Dr. Meng-Tao Sun （Department of Chemical Physics, Lund University, Sweden） for stimulating discussions.
文摘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.
