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Studies on Ru(bpy)32+ and Its di-Substituent Effects on the Three bpy with DFT Method
Zheng Kangcheng,Kuang Daibin,Wang Juping,Shen Yong
Author NameAffiliationE-mail
Zheng Kangcheng School ofChemistry and Chemical Engineering, Zhongshan University, Guangzhou 510275 ceszkc@zsu.edu.cn  
Kuang Daibin School ofChemistry and Chemical Engineering, Zhongshan University, Guangzhou 510275  
Wang Juping School ofChemistry and Chemical Engineering, Zhongshan University, Guangzhou 510275  
Shen Yong School ofChemistry and Chemical Engineering, Zhongshan University, Guangzhou 510275  
Abstract:
Thestudieson the complexRu(bpy)32+and its4,4′-di-substitution derivateson three bpy are carried out with DFT method at B3LYP/LanL2DZ level. The regularities of the substituent (-NH2, -OH, -NO2) effects on affecting the electronic structure and its related properties, e.g., the coordination bond lengthsandthespectroscopyproperties, etc., havebeeninvestigated. Theresultsobtainedmaybeuse-ful as references for the synthesis of the complexes, the mechanism analysis on photochemistry, electro-chemistry and catalysis-chemistry of the complexes, etc.
Key words:  2,2′-bipyridine(bpy), Ru(Ⅱ) bipyridine complex, Photochemistry, Electrochemistry, DFT Method
FundProject:国家自然科学基金资助项目
Ru(bpy)32+配合物及bpy上双取代基效应的DFT法研究
郑康成*,匡代彬,王菊平,沈勇
摘要:
报道Ru(bpy)32+配合物取代基效应的量子化学密度泛函(DFT)法研究的结果。探讨Ru(bpy)32+的三个配体bpy(2,2′-联二吡啶)被取代基(-NH2,-OH,-NO2)对位双取代后对配合物电子结构及相关性质,如配位键长、光谱性质等的影响规律,为该类配合物的合成及性质分析提供理论参考。
关键词:  2,2′-联吡啶  钌(Ⅱ)联吡啶配合物  光化学  电化学  密度泛函法
DOI:10.1088/1674-0068/13/5/551-556
分类号: