7-甲氧基香豆素-3-甲酰二乙醇胺的电子结构和光谱性质的理论研究  

Theoretical studies of the electronic structures and spectrum properties of 7-methoxycoumarin-3-formatediethanolamine

作　　者：靳瑞发[1,2] 李杰[1] 孙卫东[1] 

机构地区：[1]内蒙古赤峰学院化学系,内蒙古赤峰024000 [2]东北师范大学化学学院,吉林长春130024

出　　处：《化学研究与应用》2009年第7期950-954,共5页Chemical Research and Application

基　　金：内蒙古自治区高等学校科学研究项目(NJzy08148);内蒙古赤峰学院科研基金资助项目(ZRYB200606)

摘　　要：采用密度泛函的B3LYP和单激发组态相互作用(CIS)方法分别对基态和第一、第二单重激发态(S1和S2)结构进行优化,均采用6-31G(d)基组。在优化的基态和第一单重激发态的结构基础上,用含时密度泛函理论(TD-DFT),成功模拟了7-甲氧基香豆素-3-甲酰二乙醇胺的吸收光谱和荧光发射光谱,并用极化连续模型考虑了溶剂的影响。利用前线轨道、电荷密度差(CDD)和态密度(DOS)图分析了电子跃迁的特性。计算结果与实验结果吻合得很好。该量子计算方法对此类化合物的定性和定量研究是有效的。The geometrical optimization for the ground state （SO ） was performed using the DFT-B3LYP method, and the configuration interaction with single excitations （CIS） method was employed to optimize the geometries for the first and second singlet excited states （S1 and S2 ）. All geometrical optimizations were performed using the 6-31G （d） basis set. On the basis of optimized geometries in So and St states, both UV-vis absorption and fluorescence spectra of the 7-methoxyeoumarin-3- formatediethanolamine have been successfully simulated using Time-dependent density functional theory （TD-DFT） method. The effect of solvents was considered using the Polarized Continuum Mode （PCM）. The nature of characteristic electronic transition was analyzed by the composition of frontier molecular orbitals （FMOs）, charge difference density （CDD）, and density of states （DOS）. Our results show an excellent agreement with the available experimental results. The results show that such quantum calculations can be used for qualitative and quantitative studies on such systems

关 键 词：香豆素衍生物 电荷密度差 吸收光谱 荧光光谱 分子内电荷转移 

分 类 号：O641.12[理学—物理化学]