摘要
4-氟苯酚是一种用途广泛的芳香族化合物,同时也是具有毒性的有机污染物之一,对环境和人体都有巨大危害.研究其在外电场作用下的降解机理具有重要意义.本文采用密度泛函方法(DFT)方法和含时密度泛方法(TD-DFT)在B3LYP/6-311G+(2d,2p)基组水平上,研究了4-氟苯酚分子在不同外加电场(0-0.03 a.u.)下的几何结构、光谱特性、解离特性.结果表明,外加电场对4-氟苯酚分子的结构和性质有较大影响,随着X(C-F键)方向外电场的增加,4-氟苯酚分子C-F键的键长增大、分子体系总能量逐渐减小、偶极矩逐渐增大、能隙逐渐减小.4-氟苯酚分子红外光谱的最强峰发生红移,紫外吸收光谱吸收峰峰值先增大后减小,峰型变宽,4-氟苯酚分子解离势能逐渐减小,说明4-氟苯酚分子在外电场作用下趋于解离.该研究对4-氟苯酚污染物分子的外电场降解提供参考.
4-Fluorophenol is a widely used aromatic compound and one of toxic organic pollutants,which has great harm to the environment and human body.It is of great significance to study its degradation mechanism under external electric field.In this paper,the density functional method(DFT)and the time-dependent density universal method(TD-DFT)are used to study the geometric structure,spectral characteristics and dissociation characteristics of 4-fluorophenol molecules under different applied electric fields(0-0.03 a.u.)at the B3 LYP/6-311 G+(2 d,2 p)basis set level.The results show that the applied electric field has a great influence on the structure and properties of 4-fluorophenol molecules.With the increase of the external electric field in the direction of X(C-F bond),the bond length of C-F bond of 4-fluorophenol molecules increases,the total energy of molecular system gradually decreases,the dipole moment gradually increases and the energy gap gradually decreases.The strongest peak of the infrared spectrum of 4-fluorophenol molecule is red-shifted,the peak value of the absorption peak of ultraviolet absorption spectrum first increases and then decreases,and the dissociation potential energy of 4-fluorophenol molecule gradually decreases,which indicates that 4-fluorophenol molecule tends to dissociate under the action of external electric field.This study provides a reference for the degradation of 4-fluorophenol pollutant molecules by external electric field.
作者
郑敬严
布玛丽亚·阿布力米提
向梅
安桓
ZHENG Jing-Yan;ABULIMITI Bumaliya;XIANG Mei;AN Huan(College of Physics and Electronic Engineering,Xinjiang Normal University,Urumqi 830054,China)
出处
《原子与分子物理学报》
CAS
北大核心
2023年第2期53-59,共7页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(21763027)
新兴污染物与生物标志物监测天山创新团队(2021D14017)
新疆区域协同创新专项(2019E0223)
新疆高校科研项目(No.XJEDU2020Y029)
新疆师范大学“十三五”校级重点学科招标项目(17SDKD0602)
新疆师范大学本科教学研究与改革项目(SDJG2021-12)
新疆研究生教育教学改革项目(XJ2021GY25)。
关键词
4-氟苯酚
密度泛函理论
电子结构
物理性质
4-Fluorophenol
Density functional theory
Electronic structure
Physical properties
