原子与分子物理学报2024，Vol.41Issue(4)：6-10,5.DOI:10.19855/j.1000-0364.2024.041002
联萘基-芘衍生物结构和ECD光谱性质的理论研究
Theoretical studies on the structures and ECD spectra properties of binanyl-pyrene derivatives
摘要
Abstract
In this work,the s-binanyl-pyrene is selected as the research object.Then the structure of s-bi-nanyl-pyrene in the gas phase,as well as the dihedral angle of binaphthalene,energy gap,electronic circular dichroism(ECD)spectra and other properties were investigated by using the density functional theory method.On this basis,we systematically investigated the solvent effects and substituent effects of s-binanyl-pyrene.Our results indicated that,for s-binanyl-pyrene in benzene,carbon tetrachloride,chloroform,cyclohexane and water,the obtained structures and ECD spectra are very similar.However,among the substituting groups of methyl,chlorine,phenyl,hydroxy and methoxy on s-binanyl-pyrene,structure and ECD spectra properties will be adjusted by the phenyl group.关键词
联萘基-芘衍生物/分子结构/密度泛函理论/ECD光谱Key words
Binanyl-pyrene based derivatives/Molecular structure/Density functional theory/ECD spectra分类
化学化工引用本文复制引用
王怡然,昝凤姣,李丽华,李云志,冷霞,夏其英..联萘基-芘衍生物结构和ECD光谱性质的理论研究[J].原子与分子物理学报,2024,41(4):6-10,5.基金项目
山东省自然科学基金(ZR2020QB076) （ZR2020QB076）
大学生创新创业基金(X202210452045) （X202210452045）
