间位羟基激发态取代基效应常数的提取  

Extraction ofthe excited-state substituent constant of meta-hydroxyl group

作　　者：周微[1] 曹晨忠[1] 

机构地区：[1]湖南科技大学化学化工学院,理论有机化学与功能分子教育部重点实验室,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）》2016年第2期108-111,共4页Journal of Hunan University of Science And Technology：Natural Science Edition

基　　金：国家自然科学基金资助项目(21272063);湖南省教育厅科研项目(14C0466)

摘　　要：合成了12个模型化合物,3-OH-4’/3’-Y-N-(苯亚甲基)苯胺,经~1H NMR和^(13)C NMR进行分子结构表征.测得这些模型化合物在无水乙醇中紫外吸收最大波长λ_(max)(nm).以λmax的能量ν_(max)(cm^(-1),ν_(max)=1/λ_(max))代入文献报导的定量相关方程,用计算机进行数据拟合,得到间位羟基(m-OH)的激发态取代基参数σ_(CC(m))^(ex)(OH)为0.47.用该值对模型化合物λ_(max)进行计算并与实验值对比,结果表明它是可信的,可用于有机化合物的紫外光谱性能相关和光学材料分子设计.Twelve samples of model compounds,3-OH-4＇/ 3＇-Y-N-（benzylidene）-anilines were synthesized. All the compounds were characterized by ^1H NMR and ^13C NMR,and their longest wavelength maximum λmax（nm）of ultraviolet absorption spectra were measured in anhydrous ethanol. Their energies,νmax（cm^-1,νmax= 1 / λmax）values of λmax were introduced into the quantitative correlation equation reported by literature [10] and a curve-fitting was carried out by using computer. Then excited-state substituent constantσCC（m）^ex（OH）value,0. 47 of meta-hydroxyl group was obtained. The λmaxvalues of the model compounds ware calculated with the parameter 0. 47 and these calculated values ware also compared with the experimental ones.The result indicates that the value 0. 47 is credible and is used to correlate the ultraviolet spectral properties and to design the molecules of optical materials for organic compounds.

关 键 词：紫外吸收光谱 希夫碱 间位羟基 激发态取代基常数 

分 类 号：O621.1[理学—有机化学]