锯齿型多并苯的分子结构及性质的密度泛函理论研究  

Density functional theory study on molecular structures and properties of zigzag polyacenes

作　　者：单衍雪 王伯琪 张淞波 高超 岳莉[1] 赖仕全[1] SHAN Yanxue;WANG Boqi;ZHANG Songbo;GAO Chao;YUE Li;LAI Shiquan(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,China)

机构地区：[1]辽宁科技大学化学工程学院,辽宁鞍山114051

出　　处：《辽宁科技大学学报》2025年第1期43-50,共8页Journal of University of Science and Technology Liaoning

基　　金：国家自然科学基金资助项目(U1361126);辽宁省自然科学基金资助项目(2021-MS-306)。

摘　　要：锯齿型多并苯是一类重要的线性多环芳烃,具有独特的空间结构和电子特性。本文基于密度泛函理论,在B3LYP/6-311++G(d,p)水平下对苯环数n=3~9的七种锯齿型多并苯(菲、?、苉、苯并苉、萘并苉、菲并苉、苯并菲并苉)进行结构优化和频率计算,获得各分子的稳定构型,分析其键长分布和振动频率。通过前线分子轨道、Mulliken布局、分子静电势分布等分析其反应活性位点、极化率及热力学参数。对七种并苯分子的红外、拉曼光谱的振动频率进行辨别,矫正频率与实测结果保持一致。Zigzag polyacenes are a class of significant linear polycyclic aromatic hydrocarbons,and possess unique spatial structure and electronic characteristics.In this paper,the structure optimization and frequency calculation of seven serrated polyacenes(phenanthrene,chrysene,picene,benzopicene,naphthopicene,phenanthropicene and benzophenanthropicene)with benzene ring number n=3~9 were performed by density functional theory(DFT)at the level of B3LYP/6-311++G(d,p)in order to obtain the stable configuration of each molecule,analyzing its bond length distribution and vibration frequency.Its active sites,polarizability and thermodynamic parameters were analyzed by frontier molecular orbitals,Mulliken layout and molecular electrostatic potential distribution.The vibration frequencies of infrared and Raman spectra of seven polyacene molecules were identified,and the correction frequencies were consistent with the measured results.

关 键 词：多并苯 密度泛函理论 分子结构 微观性质 

分 类 号：O657.3[理学—分析化学]