林产化学与工业Issue(5)：1-4,4.DOI:10.3969/j.issn.0253-2417.2015.05.001
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
摘要
Abstract
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Key words
dehydroabietic acid-based diarylamine/cyclic voltammetry/frontier orbital/energy gap/fluorescent property分类
化学化工引用本文复制引用
高宏,沈明贵,王先凯,宋湛谦,商士斌..脱氢枞酸二芳胺化合物的前线轨道能级研究[J].林产化学与工业,2015,(5):1-4,4.基金项目
国家自然科学基金资助项目(31170539) （31170539）
