摘要
4-氯苯酚是一种有毒且难自然降解的有机污染物,为了研究其在外电场下的分子稳定构型和解离性质,本文运用密度泛函理论(DFT)及其含时形式(TDDFT),选用B3LYP/6-311++G(d,p)基组,系统研究外电场对4-氯苯酚分子的几何结构、微观性质及光谱特征等的影响。结果表明,外电场(0~0.025 a.u.)作用下,4-氯苯酚的分子结构发生显著变形,C—Cl键和O—H键被拉长,C—O键被缩短。分子偶极矩、极化率的增大和总能量、HOMO-LUMO能隙的减小,表明外电场导致4-氯苯酚分子的活性增强。同时,电致结构变化引起4-氯苯酚分子的IR及UV-Vis光谱的吸收峰发生红移。当外电场强度达0.034 a.u.时,分子的C—Cl键彻底解离。
4-chlorophenol is a toxic and difficult-to-naturally-degrade organic pollutant.In order to study its molecular stable configurations and dissociative properties at applied electric fields.The density functional theory(DFT)and its time-dependent form(TDDFT)combined with the selected B3LYP/6-311++G(d,p)basis set were employed to systematically examine the influence of applied electric field on the geometric structures,microscopic properties and spectral characteristics of 4-chlorophenol molecule.The results showed that under the effect of an external electric field(0~0.025 a.u.),the molecular structure of 4-chlorophenol undergoes significant deformation.Specifically,the C—Cl and O—H bonds exhibit elongation,while the C—O bond experiences contraction.The observed increase in molecular dipole moment and polarizability,coupled with the decrease in total energy and HOMO-LUMO energy gap,indicates enhanced molecular reactivity induced by the applied electric field.Furthermore,these electrically-induced structural changes lead to the redshifts in the absorption peaks of both IR and UV-Vis spectra of 4-chlorophenol molecule.Notably,the C—Cl bond of the molecule completely dissociates when the external electric field reaches 0.034 a.u.
作者
张剑
杨永秀
卜永阳
尉舒婷
何玥颖
岳莉
赖仕全
朱亚明
ZHANG Jian;YANG Yongxiu;BU Yongyang;YU Shuting;HE Yueying;YUE Li;LAI Shiquan;ZHU Yaming(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,China)
出处
《辽宁科技大学学报》
2025年第3期196-203,共8页
Journal of University of Science and Technology Liaoning
基金
辽宁省教育厅项目(LJKZ20309)
辽宁省先进煤焦化技术重点实验室开题课题(2023KFKT-01、2022KFKT10)
辽宁科技大学大学生创新创业训练计划(X202410146017)。
关键词
4-氯苯酚
密度泛函理论
分子构型
解离性质
外电场
4-chlorophenol
density functional theory
molecular configuration
dissociative properties
applied electric field
作者简介
张剑(2004-),男,陕西咸阳人。研究方向:氯酚电场降解;通信作者:岳莉(1976-),女,辽宁沈阳人,讲师。研究方向:煤化工及炭材料。
