甲基对1,3,6,8-苯基芘光电性质的影响

采用密度泛函理论(DFT)等量子化学方法对3种甲基取代1,3,6,8-苯基芘化合物进行计算研究.研究包括基态和激发态几何结构、前线分子轨道、电离能、电子亲和势、空穴/电子重组能及吸收光谱和发射光谱等信息.结果表明:化合物的光电性质与苯环上甲基的取代位置密不可分.在苯环对位引入甲基,所设计的化合物1,3,6,8-对甲苯基芘(TPPy)与在苯环间位引入甲基的1,3,6,8-间二甲苯基芘(TDMPPy)具有相似的结构和光电性质,值得进一步实验探索研究.

Effect of methyl substitution on optoelectronic properties of 1,3,6,8-tetraphenyl pyrenes

Geometric structures of the ground states and excited states, frontier molecular orbitals, ionization potentials, electron affinities, reorganization energies, and absorption and emission spectra of three novel methyl-substituted 1,3,6,8-tetra-pheny- lpyrenes were studied theoretically by quantum-chemical methods, such as density functional theory （DFT）. The results show that the position of methyl substituent on benzene ring has much effect on the optoelectronic properties of methyl-substituted 1,3,6,8- tetra-phenylpyrenes. Interestingly, the geometric structures and optoelectronic properties of the designed compound 1,3,6,8-tetra- p-tolylpyrene （TPPy） are similar to those of 1,3,6,8-tetrakis （3,5-dimethylphenyl） pyrene （ TDMPPy）, which is worthy of being further researched.