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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
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
附件
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
中山大学化学与化学工程学院,广州 510275
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: