烟台大学学报（自然科学与工程版）2017，Vol.30Issue(2)：99-105,7.DOI:10.13951/j.cnki.37-1213/n.2017.02.004
鲁米诺与异鲁米诺光谱学特征及发光机制的密度泛函理论研究
Density Functional Theory Investigations of Spectroscopic Characteristicsand Luminescent Mechanisms of Luminol and Isoluminol
摘要
Abstract
The geometries of luminol and isoluminol are optimized by using B3LYP, BP86 and M06-2X methods with 6-311++G (d, p) basis set in gas phase, DMSO and water solution.On the basis of the optimization, the NBO charge, IR spectra and NMR spectrum are calculated at B3LYP/6-311++G (d, p) levels.The UV-Vis absorption spectra are calculated by the TD-DFT method at the same level.The results indicate that the calculation methods and solvents have little impact on the calculated results of luminol and isoluminol molecular structures.Luminol, which has a larger maximum absorption wavelength than isoluminol, has better luminescence property than isoluminol.The calculated results are in good agreement with the corresponding experimental values.关键词
鲁米诺/红外光谱/核磁共振/吸收光谱/密度泛函理论Key words
luminol/IR spectra/NMR/absorption spectra/density functional theory分类
化学化工引用本文复制引用
焉炳飞,刘鑫龙,苏杭,李文佐..鲁米诺与异鲁米诺光谱学特征及发光机制的密度泛函理论研究[J].烟台大学学报（自然科学与工程版）,2017,30(2):99-105,7.基金项目
国家自然科学基金资助项目(21103145) （21103145）
烟台大学大学生科技创新基金资助项目(150504) （150504）
烟台大学开放实验室基金资助项目. （）
