四种4-N,N-二苯胺基均二苯乙烯类电致发光材料电子结构和光谱性质的理论计算

Theoretical calculation of electronic structures and optical properties of four 4-N,N-diphenylaminostilbene-like electroluminescent materials

用从头算HF和密度泛函B3LYP方法对4种4-N,N-二苯胺基均二苯乙烯类化合物4-N,N-二苯胺基均二苯乙烯(a)、2-氯-4-′N,N-二苯胺基均二苯乙烯(b)2、,6-二氯-4-′N,N-二苯胺基均二苯乙烯(c)及2,6-二甲氧基-4-′N,N-二苯胺基均二苯乙烯(d)进行全优化,并用CIS优化a及d分子的激发态结构.用TDDFT方法计算吸收和发射光谱,考查了溶剂对吸收光谱的影响.结果表明,该类化合物在基态与激发态的跃迁,主要是电子云分布从离域到定域的转变.吸收及发射光谱的计算结果与实验值一致,溶剂对四种化合物的吸收光谱影响不大,而对化合物b及c的强度影响较大.

The structures of four 4-N,N-diphenylaminostilbene-like electroluminescent materials （a, b, c and d） were optimized with B3LYP and HF methods at 6-31G（d） level. The molecular structure of the singlet excited state for a and d were optimized by CIS/6-31G（d）. The absorption and excite spectra based on the above structure were obtained by the TD-DFT methods. Also, the absorption spectra were calculated in solvent by using TD-DFT and also compared with the experimental data. The results indicate that the calculated absorption and excite spectra agree well with the experimental data. In addition, the absorption spectra can be tuned little by the solvent of CHCl3.