5-甲基-3-硝基-4-异噁唑甲酰腙分子光谱的理论计算  

Theoretical calculation of molecular spectroscopy of 5-methyl-3-nitro-4-isoxazole formyl hydrazone

作　　者：李文波[1] 袁咏梅[1] 

机构地区：[1]荆楚理工学院化工与药学院,湖北荆门448000

出　　处：《分子科学学报》2013年第3期237-245,共9页Journal of Molecular Science

基　　金：湖北省科技厅重点研究项目资助(2006AA301C45)

摘　　要：采用B3LYP/3-21+G*方法,对5-甲基-3-硝基-4-异噁唑甲酰腙及其取代物的基态结构进行优化,用间略微分重叠(ZINDO)计算其电子吸收光谱(UV-Vis);用CIS/STO-3G方法优化其最低激发单重态的几何结构,用密度泛函理论方法TD-PBEPBE/6-311+G-water计算其发射光谱.同时还探讨了取代基的种类(如—CH3,—C2H5,—NH2等推电子基,—NO2,—Cl,—COOH等吸电子基)、取代基的位置(如邻位取代、间位取代、对位取代)和溶剂等因素对其衍生物电子光谱性质的影响.结果表明:标题物的模拟UV-Vis 3个光谱峰和其荧光发射最大值均与标题物分子的实验值基本符合;改变取代基的种类和位置等均可精细地调控标题物的光谱峰位和强度.In this paper, the title compound 5-methyl-3-nitro-4-isoxazole benzoyl hydrazone and its sub- stitutes of the ground-state structure were optimized by the B3LYP method with the 3-21＋G＊basis set. We also discuss the substituent species （ such as --CH3 ,--C2 H5, --NH2, --NO2, --Cl for push the electronic medium, such as --COOH for electron-withdrawing groups）, substituent positions （such as substituted, recta-substituted, substituted） and solvent factor to its derivative electronic spectrum properties, using ZINDO method to calculate the electronic absorption spectroscopy （UV- Vis）, CIS/STO-3G method in optimization of the lowest excited singlet state geometry and density functional theory method of TD-PBEPBE/6-311＋G-water to calculate the emission spectrum. The re- sults show that the simulated UV-Vis and the fluorescence emission maxima of the title compounds were associated with the corresponding experimental results; Changing the substituent species and lo- cation can be finely regulated titled compounds spectral peak position and intensity.

关 键 词：5-甲基-3-硝基-4-异噁唑甲酰腙 分子光谱性质 密度泛函理论 ZINDO 理论计算 

分 类 号：O614[理学—无机化学]