辽宁石油化工大学学报2026，Vol.46Issue(3)：42-50,9.DOI:10.12422/j.issn.1672-6952.2026.03.006
MPP的线性光谱和非线性光谱的物理机制
Physical Mechanisms of Linear and Nonlinear Optical Spectra of MPP
摘要
Abstract
This study theoretically investigates the electronic structures and photophysical properties of isomeric triangular macrocyclic gold(I)-biphenylene complex(MPP)using quantum chemical calculations and wavefunction analysis methods,aiming to elucidate the physical mechanisms underlying their linear and nonlinear optical spectra.The molecular orbital characteristics were analyzed via highest occupied molecular orbital(HOMO)-lowest unoccupied molecular orbital(LUMO)analysis,density of states(DOS),one-photon absorption(OPA)spectrum,as well as static and 280 nm resonance Raman spectra,thereby revealing the regulatory mechanisms of electronic excitation features and molecular vibrations on linear spectral properties.The electron excitation characteristics of MPP were further visualized using charge difference density(CDD)maps and transition density matrix(TDM),clarifying the influence of charge transfer and localized excitations on optical responses.Additionally,the core physical features of nonlinear optical behaviors were characterized by computing molecular(hyper)polarizability to explore its nonlinear optical response patterns.Results demonstrate that MPP exhibits a strong absorption peak at 280 nm in linear spectra,with molecular vibrational modes significantly modulating Raman spectral features.In nonlinear optical aspects,MPP shows pronounced nonlinear anisotropic characteristics,and the(hyper)polarizability decreases with increasing wavelength.关键词
单光子吸收/拉曼活性/电荷转移/(超)极化率/密度泛函理论Key words
One-photon absorption/Raman activity/Charge transfer/(Hyper)Polarizability/Density Functional Theory分类
化学化工引用本文复制引用
周悦,赵波,王金刚..MPP的线性光谱和非线性光谱的物理机制[J].辽宁石油化工大学学报,2026,46(3):42-50,9.基金项目
辽宁省自然科学基金面上项目(2022-MS-363). （2022-MS-363）
