摘要
采用溴化反应和乌尔曼偶联反应合成了无定形N-乙基咔唑树状分子.运用密度泛函理论(TD-DFT),在B3LYP/6-31G(d,p)水平上,通过理论计算得到分子的HOMO能级为-5.16eV、LUMO能级为-1.59eV,与实验值非常接近.对N-乙基咔唑树状分子的光物理性能进行了研究,发现化合物在292nm处产生最大吸收峰,其最大发射峰在394nm处.利用循环伏安法对化合物的电化学性能进行了分析,发现N-乙基咔唑树状分子产生了可逆的双氧化峰,起始氧化势为0.74V.N-乙基咔唑树状分子的双光子吸收截面为13.86×10-50cm4.s.(photon)-1.
In this paper, first, amorphous N-ethylcarbazole dendrimers were synthesized by means of both bromination （iodination） reaction and Ullmann coupling reaction. Then, the HOMO （ -5. 16eV） and LUMO （ - 1.59eV） energy levels of the product were obtained at a B3LYP/6-31G（d,p） level via the theoretical analysis based on the density functional theory. The calculated results accord well with the experimental ones. Moreover, the photophysical properties of the product were investigated. It was found that the compound had a maximum absorption at 292 nm and a maximum emission at 394 nm. Finally, the electrochemical properties of the compound were analyzed by means of cyclic vohammetry. The results show that reversible dual-oxidation peak with an onset oxidation potential of 0. 74V can be found in the N-ethylcarbazole dendrimers with a two-photon absorption cross section of 13.86×10^50cm^4·s·（photon）^-1.
出处
《华南理工大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2010年第2期12-16,共5页
Journal of South China University of Technology(Natural Science Edition)
基金
国家自然科学基金资助项目(20671036)
广东省科技计划项目(2007A010500008
2008B010800030)
关键词
咔唑树状分子
光物理性能
电化学性能
双光子吸收
carbazole dendrimer
photo-physical property
electrochemical property
two-photon absorption
