2-巯基苯并咪唑羧酸分子结构与性质的理论研究  

Theoretical Study on Molecular Structure and Properties of 2-Mercaptobenzimidazole Carboxylic Acid

作　　者：韩金玲 李雨桐 陈玉锋[1] HAN Jinling;LI Yutong;CHEN Yufeng(Heilongjiang Key Laboratory of Photoelectric Functional Materials,College of Chemistry and Chemical Engineering,Mudanjiang Normal University,Mudanjiang 157011,China)

机构地区：[1]牡丹江师范学院化学化工学院,黑龙江省光电功能材料重点实验室,黑龙江牡丹江157011

出　　处：《山东化工》2025年第2期28-30,35,共4页Shandong Chemical Industry

基　　金：2024黑龙江省教育厅基本科研业务费项目(功能化银纳米粒子的制备及SERS检测应用);黑龙江省大学生创新训练项目(S202210233075);2022年牡丹江师范学院教学改革项目(22—XJ22001)。

摘　　要：采用密度泛函理论,B3LYP/6-311++G(d,p)基组水平上优化了2-巯基苯并咪唑羧酸(MBMZA)的硫醇式和硫酮式结构,结果表明,硫酮式的能量更低,本文以硫酮式模型进行研究。通过频率计算,绘制了红外光谱并与实验红外光谱进行了比对,对特征振动模式进行了指认。讨论了2-巯基苯并咪唑羧酸分子的前线分子轨道及组成,并计算了能隙值,通过分子静电势预测了分子反应活性位点。采用含时密度泛函理论,计算了2-巯基苯并咪唑羧酸分子的激发态,绘制了紫外光谱并与实验紫外光谱进行了对比,探究了分子间的电荷转移关系以及激发态跃迁方式。Density functional theory was used to optimize the mercaptan and thioketone structures of 2-mercaptobenzimidazole carboxylic acid(MBMZA)at the B3LYP/6-311++G(d,p)group level.The results showed that the energy of thioketone was lower.In this paper,the thioketone model was used to study.Through frequency calculation,the infrared spectrum is drawn and compared with the experimental infrared spectrum,and the characteristic vibration mode is identified.The frontier orbital and composition of 2-mercaptobenzimidazole carboxylic acid were discussed.The energy gap value was calculated and the active site was predicted by the electrostatic potential of the molecule.The excited states of 2-merhydryl benzimidazole carboxylic acid molecules were calculated by using time-dependent density functional theory.The UV spectra were drawn and compared with the experimental UV spectra.The charge transfer relationship between molecules and the excited state transition mode were investigated.

关 键 词：红外光谱 紫外光谱 2-巯基苯并咪唑羧酸 密度泛函理论 激发态 

分 类 号：O657.37[理学—分析化学]