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

摘要：

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.

关键词： naphthalimide DFT method star-shaped compounds frontier molecular orbital electronic absorption spectra

作者: Yawei Liu Fangfang Niu Pengju Zeng Jiarong Lian Hanben Niu

作者单位: Institute of Optoelectronics. College of Optoelectronics Engineering, Shenzhen University, Shenzhen Institute of Optoelectronics. College of Optoelectronics Engineering, Shenzhen University, Shenzhen

会议类型: 国内会议

会议名称: 2012中国平板显示学术会议

会议地点: 深圳

会议语种:英文

页码: 459-463

在线出版日期: 2012-05-10（万方平台首次上网日期，不代表论文的发表时间）