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Theoretical Studies on Structures and Spectroscopic Properties of Highly Efficient Phosphorescent [Ru(terpy)(phen)X]+ Complexes
Mixed-ligand Ru(II) complexes Electronic structure Spectroscopic property DFT calculation UB3LYP method
2012/4/5
The ground and the lowest-lying triplet excited state geometries, electronic structures, and spectroscopic properties of three mixed-ligand Ru(II) complexes [Ru(terpy)(phen)X]+(terpy=2,2',6',20'-terpy...
二元类水滑石层板组成、结构与性能的理论研究（Theoretical Studies on Layer Composition, Structure and Properties of Hydrotalcite)
类水滑石 静电势能模型 热稳定性
2010/8/24
采用晶体学理论建立二元类水滑石(LDHs)微观结构模型与静电势能模型，将层板金属离子间距、层板电荷密度、层间阴离子间距等微观结构参数定量化，并将层间阴离子的静电势能表示成层板金属离子半径和物质的量之比、插层阴离子尺寸和电荷的函数。研究结果表明：LDHs层板金属离子间距应用离子紧密堆积来估算和孔径按阴离子平面六方点阵分布来计算是可行的；调变层板金属离子种类与物质的量之比影响层间阴离子的稳定性，势能计...
Theoretical Studies on the Configurations of Benzhomobarrelene Derivatives
Theoretical Studies the Configurations Benzhomobarrelene Derivatives
2010/6/30
Reaction of 7-carbomethoxy-cycloheptatriene with benzyne resulted in the formation of only one benzhomobarrelene isomer, {\bf 5A}. Theoretically, four addition products, {\bf 5A-D}, can be formed from...