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

作　　者：李悦 盖新雯 赵波[1] 王金刚 LI Yue;GAI Xinwen;ZHAO Bo;WANG Jingang(College of Science,Liaoning Petrochemical University,Fushun Liaoning 113001,China)

机构地区：[1]辽宁石油化工大学理学院,辽宁抚顺113001

出　　处：《石油化工高等学校学报》2025年第1期65-73,共9页Journal of Petrochemical Universities

基　　金：辽宁省自然科学基金面上项目(2022-MS-363)。

摘　　要：基于密度泛函理论(DFT)和波函数分析程序,研究了两种结构不同的五环氧鎓盐分子的光学吸收性质和分子吸收性质,并探讨了由结构扭曲导致轨道极化而形成内建电场,从而诱导电荷转移并导致非线性光谱的物理机制。通过紫外可见光吸收光谱(UV-vis)的理论分析,对两种五环氧鎓盐分子的光学特性进行了理论研究;利用跃迁密度矩阵(TDM)和电荷差分密度(CDD)图,详细探讨了分子内建电场驱动电荷转移的电子激发特性;结合跃迁电偶极矩密度(TEDM)与跃迁磁偶极矩密度(TMDM)的分析,揭示了其电子圆二色(ECD)光谱的结构诱导手性的物理机制。研究结果可为新型手性材料的制备以及光电材料的研发及实际应用提供理论参考。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 

分 类 号：TQ591[化学工程—精细化工]