石油化工高等学校学报2025，Vol.38Issue(1)：65-73,9.DOI:10.12422/j.issn.1006-396X.2025.01.009
轨道极化诱导内建电场驱动五环氧鎓盐分子的手性非线性发光研究
Chiral Nonlinear Luminescence Study of Pentaoxonium Salt Molecules Driven by Internal Electric Field Induced by Orbital Polarization
摘要
Abstract
Based on density-functional theory(DFT)and wave function analysis procedures,the optical and molecular absorption properties of two structurally different pentacyclooxonium salt molecules have been investigated,and the physical mechanism of the formation of a built-in electric field due to orbital polarization caused by structural distortions,which induces charge transfer and leads to a nonlinear optical spectrum,has been explored.The properties result from the orbital polarization-induced built-in electric field driving charge transfer due to structural distortion.Theoretical analysis of ultraviolet-visible absorption spectroscopy(UV-vis)spectra is first performed to investigate the optical properties.The electronic excitation characteristics of the built-in electric field-driven charge transfer in molecules are analyzed in detail by transition density matrix(TDM)and charge differential density(CDD).Combining transition electric dipole moment density(TEDM)and transition magnetic dipole moment density(TMDM)analysis,the physical mechanism of the structure-induced chirality in their electronic circular dichroism(ECD)spectra is revealed.The results can provide theoretical references for the preparation of novel chiral materials as well as the research and development of optoelectronic materials and their practical applications.关键词
内建电场/电荷转移/紫外可见光吸收/电子圆二色Key words
Built-in electric field drive/Charge transfer/UV-vis/Electronic circular dichroism分类
化学化工引用本文复制引用
李悦,盖新雯,赵波,王金刚..轨道极化诱导内建电场驱动五环氧鎓盐分子的手性非线性发光研究[J].石油化工高等学校学报,2025,38(1):65-73,9.基金项目
辽宁省自然科学基金面上项目(2022-MS-363). （2022-MS-363）
