外电场作用下苯酚的分子结构与解离特性
Molecular structures and dissociation properties of phenol under external electric field
夏明珠 1庞胤 1岳莉 1赖仕全1
作者信息
- 1. 辽宁科技大学 化学工程学院,辽宁 鞍山 114051
- 折叠
摘要
为了探究苯酚分子在电场作用下的稳定结构和微观性质,本文利用密度泛函理论,在B3LYP/6-311++G(d,p)水平下研究不同强度外电场(0～0.025 a.u.)作用下苯酚分子的总能量、偶极矩、几何结构、NBO电荷分布、前线轨道能级、红外光谱和解离特性等微观结构性质.结果表明,随外电场强度增加,分子的总能量、O—H键长、间位和对位C原子的电负性、HOMO-LUMO能隙逐渐减小,而分子的偶极矩、C—C键长、C—O键长、O原子和邻位C原子的电负性逐渐增强;分子红外光谱的部分特征振动峰发生不同程度的红移;当外电场强度为0.052 a.u.时,C—O键的解离势垒消失,分子发生解离.本研究为苯酚污染物分子的外电场降解提供一定的理论参考依据.
Abstract
In order to investigate the stable structure and microscopic properties of phenol molecules under the action of the electric field,the total energy,dipole moment,geometric structures,NBO charge distribution,frontier orbital energy levels,infrared spectra and dissociation properties of phenol molecule under the exter-nal electric fields of different intensity(0～0.025 a.u.)were investigated at B3LYP/6-311++G(d,p)level by density functional theory(DFT)in this paper.The results show that with the increase of external electric field in the intensity,the total energy,O—H bond length,electronegativity of meta-and para-C atoms and HO-MO-LUMO energy gap of the molecule gradually decrease,while its dipole moment,C—C bond length,C—O bond length,electronegativity of O atom and ortho-C atoms gradually increase.Some characteristic vibra-tion peaks in the infrared spectra of the molecule are red-shifted.When the external electric field strength is ap-plied to 0.052 a.u.,the dissociation barrier of the C—O bond disappears and the molecule is dissociated.This study provides a theoretical basis for the degradation of phenol pollutant molecules by the external electric field.
关键词
苯酚/密度泛函理论/分子结构/解离特性/外电场Key words
phenol/density functional theory/molecular structure/dissociation property/external electric field引用本文复制引用
基金项目
辽宁省教育厅项目(LJKZ20309)
辽宁科技大学大学生创新创业训练计划(X202110146069)
出版年
2024
NETL
NSTL
万方数据