苯六甲酸的密度泛函研究  

Density Functional Study of Benzenehexacarboxylic Acid

作　　者：位艳宾[1] 何伟平[1] 刘焕[1] 李想 王德堂 WEI Yanbin;HE Weiping;LIU Huan;LI Xiang;WANG Detang(School of Chemical Engineering,Xuzhou College of Industrial Technology,Xuzhou 221140,China;Jiangsu Province Engineering Technology Research and Development Center of New Chemical Materials,Xuzhou 221140,China)

机构地区：[1]徐州工业职业技术学院化学工程学院,江苏徐州221140 [2]江苏省化工新材料工程技术研究开发中心,江苏徐州221140

出　　处：《化工技术与开发》2022年第3期5-11,共7页Technology & Development of Chemical Industry

基　　金：江苏省自然科学基金面上项目(BK20161166);徐州市重点研发计划(社会发展)项目(KC18152);校级产业研发项目(KJCCYYF2019092305,KJCCYYF2019092308)。

摘　　要：采用密度泛函理论的B3LYP/6-311+G(d,p)方法,对苯六甲酸单体进行了分子结构优化。在此基础上,对苯六甲酸的自然键轨道(NBO)、前线轨道(FMO)、均苯四甲酸的制取机理、红外光谱(IR)、核磁共振谱(NMR)和紫外-可见吸收光谱(UV-Vis)等进行了模拟计算。根据分子的键长、键级等,讨论了分子的断键位置和氢键对分子性质的影响。基于自然键轨道(NBO)和前线轨道(FMO)的计算结果,结合均苯四甲酸的制取机理,讨论了分子的电荷分布特点及其反应特性。根据红外光谱(IR)、核磁共振谱(NMR)、紫外-可见吸收光谱(UV-Vis)的计算结果,对谱图数据进行了讨论分析。The molecule of benzenehexacarboxylic acid was investigated with the density functional theory(DFT),and the molecular geometry was optimized by the method of B3LYP at the level of 6-311+G(d,p).Based on the optimized geometry,the natural bond orbital(NBO),the highest occupied molecular orbital(HOMO)and lowest unoccupied molecular orbital(LUMO),the reaction mechanism of the production of pyromellitic acid,the infrared absorption spectrum(IR),the nuclear magnetic resonance(NMR),and the ultraviolet-visible absorption spectroscopy(UV-Vis)were calculated with the density functional theory(DFT).According to the geometry structure of the molecule of benzenehexacarboxylic acid,the bond fission sites and the influence of hydrogen bonds were analysised.Based on the calculation results of the natural bond orbital,the highest occupied molecular orbital(HOMO)and lowest unoccupied molecular orbital(LUMO),integrated with the reaction mechanism of the production of pyromellitic acid,the population distribution and reaction features were discussed in this paper.According to the simulation results of the infrared absorption spectrum(IR),the nuclear magnetic resonance(NMR),and the ultraviolet-visible absorption spectroscopy(UV-Vis),the spectral data were concisely analyzed and discussed.

关 键 词：苯六甲酸 自然键轨道(NBO) 前线轨道(FMO) 红外光谱(IR) 核磁共振谱(NMR) 紫外-可见吸收光谱(UV-Vis) 

分 类 号：O561.3[理学—原子与分子物理]