| 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13C 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λmax(nm).以λmax的能量νmax (cm-1,νmax=1/λmax)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σexCC(m)(OH)为0.47.用该值对模型化合物λmax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. |
| 关键词: 紫外吸收光谱 希夫碱 间位羟基 激发态取代基常数 |
| DOI： |
| 分类号:O621.1 |
| 基金项目:国家自然科学基金资助项目(21272063)；湖南省教育厅科研项目(14C0466) |
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| Extraction ofthe excited-state substituent constant of meta-hydroxyl group |
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Zhou Wei,Cao Chenzhong
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Key Laboratory of Theoretical Organic Chemistry and Function Molecule, Ministry of Education, Key Laboratory of
QSAR/QSPR of Hunan Provincial University, School of Chemistry and Chemical Engineering,
Hunan University of Science and Technology, Xiangtan 411201,China
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| Abstract: |
| 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 constant σexCC(m)(OH)value, 0.47 of meta-hydroxyl group was obtained. The λmax values 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. |
| Key words: ultraviolet absorption spectrum schiff base meta-hydroxyl group excited-state substituent constant |
