含偶氮和噁二唑基团的分子吸收和发射光谱的理念研究-物理化学专业论文.docxVIP

辽‘j。师范火学硕十学位论文 辽‘j。师范火学硕十学位论文 lII II IIMIHHIlUl删一 Y2233589 摘 要 有机分子光学性质的理论研究对有机光学分子材料的设计与合成有重要意义。本文使 用密度泛函理论B3LYP／6。31G(d)方法优化了系列含偶氮基和曝二唑基分子的基态结构，这 些分子的第一单重激发态的几何结构是使用组态相互作用CIS／6．31G(d)方法优化得到的， 进而使用TD．B3LYP／6．3 1 l++G(3df，2p)fH口TD．PBElPBE／6．3 1 l++G(3df，2p)方法计算了它 们的吸收和发射光谱。计算结果表明，与母体分子A．H相比，无论取代基是什么基团，衍 生物A．R的吸收和发射峰均发生红移，并且发现同时含有嗯二唑、偶氮苯和甲氧基时的衍 生物具有较长的吸收和发射峰。本文主要讨论了偶氮基、噫二唑基和甲氧基等吸电子基和 供电子基对Me．OXD．A-N=N．Ph．R的吸收和发射光谱的影响，计算结果显示，无论是吸电 子基团还是供电子基团均能使Me．OXD．A．N=N．Ph．R的吸收和发射波长发生红移。 关键词：偶氮；偶氮苯；1，3，4一噫二唑；吸收光谱；荧光发射光谱；激发态；取代基 含偶氮和嗯二唑基团的分子吸收和发射光谱的理论研究The 含偶氮和嗯二唑基团的分子吸收和发射光谱的理论研究 The absorption and fluorescence emission spectra of the molecules containing azo and／or oxadiazole units Abstract The ground state structures of a series of organic molecules containing azo and／or oxadiazole units were obtained by using density functional theory B3LYP／6—3 l G(d)Method． The first singlet excited state structures were optimized by using singlet-excitation configuration interaction CIS／6．3 1 G fdl Method．The absorption and fluorescence emission spectra are then evaluated using the time．dependent density functional theory B3LYP and PBElPBE Methods with 6-3 1 l++G f3df,2p)basis set．The calculation results show that compared with their parent molecules A．H，the absorption and fluorescence emission wavelength values of all the derivatives show red shifls．The derivatives containing both oxadiazole unit and methoxyl unit are good candidates for longer absorption and fluorescence emission wavelength materials．The effects of azo，oxadiazole，and methoxyle units and other electron—withdrawing group or electron-donating group on the absorption and emission wavelength are discussed．The calculation results show that the absorption and fluorescence emission wavelength values of all the derivatives of Me．0XD．A-N=N—Ph．R show red shifts． Key Words：Azo；Azobenzene；1，3，4-Oxadiazole；Absorption spectrum；Fluorescence emission spectrum：Excited state：substituent groups 辽宁师范大学硕士学位论文引 辽宁师范大学硕士学位论文 引 言 复色光在