指定紫外吸收区间的4,4’-二取代二苯乙烯分子的设计与合成  

Design and synthesis of 4,4'-disubstituted stilbenes being in the specified section of UV absorption energy

作　　者：王琳艳[1] 曹晨忠[1] 朱韵[1] 

机构地区：[1]湖南科技大学化学化工学院,理论化学与分子模拟省部共建教育部重点实验室,分子构效关系湖南省普通高等学校重点实验室,湖南湘潭411201

出　　处：《湖南科技大学学报（自然科学版）》2012年第3期96-101,共6页Journal of Hunan University of Science And Technology：Natural Science Edition

基　　金：国家自然科学基金(21072053);湖南省教育厅科研基金(10K025)资助项目

摘　　要：应用作者报导的反式4,4’-二取代二苯乙烯化合物紫外吸收能量方程进行计算,设计并合成了一系列在指定紫外吸收波长区间有吸收的反式4,4’-二取代二苯乙烯化合物.通过实验测定其紫外吸收能量,比较了文献报导的2个方程的设计合理性,进一步提出了一个三参数的方程,对目标化合物的紫外吸收能量进行计算和设计.结果表明,文献报导的2个方程基本上可以用于分子设计,而新提出的三参数方程的计算值与实验值相关性更好.方法可为二苯乙烯类光学材料的分子设计提供理论参考.Based on the UV absorption max wavelengths calculated by the reported two equations, some of trans- 4, 4 ＇-disubstituted stilbene derivatives were designed and synthesized. Their UV absorption max wavelengths were determined in ethanol, and the design rationality of the reported equations was compared each other. Further an quantifying equation with three parameters was proposed to calculate the energy of UV absorption max wavelengths of trans - 4,4＇ -disubstituted stilbenes, by which the energy of UV absorption max wavelengths of target compounds were calculated and their molecules were designed. The result shows that the reported two equations are basically available for the molecular design, while the correlation between the calculated values based on the three -parameter equation and the experimental values is the best. The method provides a theoretical reference for the molecular design of optical materials of silbene compounds.

关 键 词：反式4 4’-二取代二苯乙烯 紫外吸收能量 分子设计 合成 

分 类 号：O621.1[理学—有机化学]