摘要
采用B3LYP、BP86和M06-2X方法,在6-311++G(d,p)水平上分别在气相、DMSO和水溶液中对鲁米诺及异鲁米诺分子进行全参数优化.在优化构型的基础上,用B3LYP/6-311++G(d,p)方法进行了电荷分析、模拟了IR光谱和NMR谱,并用TD-DFT方法模拟了UV-Vis光谱.研究结果表明:不同方法及不同溶剂对鲁米诺和异鲁米诺分子构型计算影响不大;鲁米诺的最大吸收波长大于异鲁米诺,其发光性能比异鲁米诺好;理论计算结果与实验值吻合得很好.
The geometries of luminol and isoluminol are optimized by using B3 LYP,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.
作者
焉炳飞
刘鑫龙
苏杭
李文佐
YAN Bing-fei LIU Xin-long SU Hang LI Wen-zuo(School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, Chin)
出处
《烟台大学学报（自然科学与工程版）》
CAS
2017年第2期99-105,共7页
Journal of Yantai University(Natural Science and Engineering Edition)
基金
国家自然科学基金资助项目(21103145)
烟台大学大学生科技创新基金资助项目(150504)
烟台大学开放实验室基金资助项目
