摘要
采用量子化学B3LYP方法,在6-31G基组水平下对3种对苯二甲醛类巯基席夫碱进行几何构型优化,经振动分析,均未出现虚频率。在此基础上用TD-DFT方法计算了3种席夫碱化合物的荧光光谱,所得计算值与实验值基本相符。理论计算表明,对苯二甲醛类巯基席夫碱是一类荧光性质较好的荧光化合物。
Thiol Schiff base compounds can be used for the preparation of fluorescent probe, biological immune analysis, enviromental testing, food residues detection and clinical medicine detemination. Herein, we took quantum chemical B3LYP method to study geometry optimization of 1,4-phthalaldehyde thiol Schiff base derivatives at 6-31 G basis set level, the expermental results show that there is no imaginary frequency based on vibration analysis. Moreover, TD-FT method was used to calculate the fluorescent spectra of Three Thiol Schiff base derivatives, they are consistent with the experimental values. Theoretical calculations show that 1,4-phthalaldehyde thiol Schiff base derivatives are pronising fluorescent materials.
出处
《发光学报》
EI
CAS
CSCD
北大核心
2013年第5期585-589,共5页
Chinese Journal of Luminescence
基金
国家自然科学基金(21266006)
广西自然科学基金(2012GXNSFAA053034)资助项目
关键词
巯基席夫碱
荧光光谱
量子化学
Thiol Schiff base derivatives
fluorescent molecular switch
quantum chemistry