靛蓝锌离子络合物的结构及其光学性质的理论研究  

Theoretical Investigation on the Configuration and Photochemical Properties for Zinc-indigo Complex

作　　者：汪丰云[1] 王素凡[1] 黄玉成[1] 叶世勇[1] 周涛[1] 

机构地区：[1]安徽师范大学化学与材料科学学院,安徽省功能性分子固体重点实验室,芜湖241000

出　　处：《高等学校化学学报》2009年第6期1168-1172,共5页Chemical Journal of Chinese Universities

基　　金：留学回国人员科研启动基金(批准号:2008-890);安徽师范大学博士启动基金

摘　　要：利用密度泛函方法,基于靛蓝的电子结构,对其锌离子络合物的可能结构及其光学性质进行了系列理论预测和分析.计算结果表明,异构体的不同轨道电子跃迁机理使得靛蓝异构体具有不同的吸收光谱.理论上计算得到的4种靛蓝锌离子稳定络合物中,有3种是以顺式靛蓝为配体,可以预测络合反应中同时应该伴有靛蓝的异构过程,由络合物的光化学特征可以预测,靛蓝作为有机染料指示剂在金属离子标定的反应过程中可能生成不同的靛蓝金属络合物分子.Based on the structures of the cis- and trans-indigo isomers, the possible geometries and photochemical properties of zinc-indigo complex were symmetrical investigated and analyzed by density function theory. It is predicted that there are different mechanisms for the excitation of the frontier orbitals between cis- and trans-forms, which result in the different absorption spectra for the isomers. From the configuration analyses of the Zinc-indigo isomers, it is assumed that there are three isomers for the cis0 form indigo molecules working as ligand to Zinc ion, and one for trans-form. Because Zn-O4 is the most stable isomer, a conclusion can be drawn that the isomeration of indigo may exist during complex formation. From the characteristic absorption spectra of the compounds, the possible mechanism for indigo decoloration can be predicted when it works as the indicator to detect the metallic content.

关 键 词：靛蓝 吸收光谱 络合物 激发态 

分 类 号：O641[理学—物理化学]