脱氢枞酸二芳胺化合物的前线轨道能级研究  

Frontier Orbital Energy Levels of Dehydroabietic Acid-based Diarylamines

作　　者：高宏[1,2,3,4] 沈明贵[1,2,3,4] 王先凯[1,2,3,4] 宋湛谦 商士斌[1,2,3,4] 

机构地区：[1]中国林业科学研究院林产化学工业研究所 [2]生物质化学利用国家工程实验室 [3]国家林业局林产化学工程重点开放性实验室 [4]江苏省生物质能源与材料重点实验室,江苏南京210042

出　　处：《林产化学与工业》2015年第5期1-4,共4页Chemistry and Industry of Forest Products

基　　金：国家自然科学基金资助项目(31170539)

摘　　要：通过紫外-可见吸收光谱法和循环伏安法分别求得脱氢枞酸二芳胺化合物a^g的带边值和起始氧化电位,利用经验公式计算了它们的最高占据分子轨道/最低未占分子轨道(HOMO/LUMO)能级和带隙值,探讨了化合物的带隙值与其荧光性能之间的关系。结果表明:含有大的共轭体系的萘环、联苯环的化合物以及芳环上有甲基、甲氧基取代的化合物具有较小的带隙值,这些化合物分子较容易被激发,因而具有较好的荧光性能。同时,对带隙值的实验数据与优化数据进行了比较,除了化合物d外两者具有基本一致的变化趋势。Band edges and onset oxide potentials of compounds a- g were studied through UV-Vis spectra and cyclic voltammetry curve. Their highest occupied and lowest unoccupied molecular orbital（ HOMO / LUMO） levels as well as energy gaps were calculated by empirical formula,and the relationship between energy gaps and fluorescent properties were discussed. The results showed that compounds e and f with big conjugated naphthalene and biphenyl and compounds b and g with methoxy and methyl substituent groups on aryl rings had smaller energy gaps compared with the others. These compounds would be easily excited,and then they would have better fluorescent properties. In addition,variation tendency of energy gaps by experimental was substantial agreement with that by optimized data.

关 键 词：脱氢枞酸二芳胺 循环伏安 前线轨道 带隙值 荧光性能 

分 类 号：TQ351[化学工程]