The theoretical study of star-shaped 1,3，5-Tris(1’，8’-naphthalimaide-4’-y1)benzenes

• 作 者: Yawei Liu Fangfang Niu Pengju Zeng Jiarong Lian Hanben Niu
• 机 构: Institute of Optoelectronics. College of Optoelectronics Engineering, Shenzhen University, Shenzhen
• 出 处: 2012中国平板显示学术会议
• 发表日期: 2012年10期
• 关键词: naphthalimide DFT method star-shaped compounds frontier molecular orbital electr

The geometric structures of five star-shaped 1,3,5-tris(1,8-raFhthaliinide-4-yl)benzenes woe optimized at B3LYP/6-311G(d) level by Density Functional Theory(DFT) method. The regularities of substituent effects of the changing amine groups on electronic structure and the frontier molecular orbital energies of these molecules were investigated. On the same basis, the electronic absorption spectra of the excited state were calculated by time-dependent functional theory. The computed results show that this type of star-shaped molecules are suitable for using as electron transporting materials in OLED.