| 1,3二(吡啶-2-基)苯及其衍生物的铂配合物的DFT研究 |
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| 引用本文： | 易山峰,李小兵,刘丽明,王学业.1,3二(吡啶-2-基)苯及其衍生物的铂配合物的DFT研究[J].计算机与应用化学,2008,25(12). |
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| 作者姓名： | 易山峰 李小兵 刘丽明 王学业 |
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| 作者单位： | 湘潭大学化学学院环境友好化学与应用省部共建教育部重点实验室,湖南,湘潭,411105 |
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| 摘 要： | 采用DFT B3LYP方法,在Lan12dz基组水平上对4种1,3-二(吡啶-2-基)苯及其衍生物的铂配合物分子结构进行全优化,然后用TD-DFT(B3LYP/Lan12dz)计算其吸收光谱.结果表明:计算得到的1,3二吡啶苯及其衍生物的铂配合物的儿何结构参数和吸收光谱与实验值相当接近,该方法可以准确预测此类化合物的电子光谱.该类化合物的电子跃迁都具有MM(X)L'LCT的特征,通过改变配体可以有效调节电子跃迁能级.
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| 关 键 词： | 含时密度泛涵理论 荧光光谱 N^C^N配体 铂配合物 |
Theoretical studies of cyclometalated Pt(Ⅱ)complexes with N^C^N-coordinating dipyridylbenzene ligands using density functional theory |
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| Yi Shanfeng,Li Xiaobing,Liu Liming,Wang Xueye.Theoretical studies of cyclometalated Pt(Ⅱ)complexes with N^C^N-coordinating dipyridylbenzene ligands using density functional theory[J].Computers and Applied Chemistry,2008,25(12). |
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| Authors: | Yi Shanfeng Li Xiaobing Liu Liming Wang Xueye |
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| Abstract: | The ground state and low-lying excited electronic states in four cyelometalated Pt(Ⅱ)complexes are studied using density functional theory.The electronic properties of the molecule ate studied using the B3LYP functional and the structure analysis of the optimized geometries is processed.Excited triplet and singlet states are examined using time-dependent density functional theory(TD-DFT).These four cyclometalated Pt(Ⅱ)complexes are a new class of highly luminescent square planar Pt(Ⅱ)complexes,in which the emission energy Can be fine-tuned via the change of ligand.The transition calcuhted in this study are mainly characterized as MM(X)L'LCT. |
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| Keywords: | luminescence N^C^N coordination platinum complexes time-dependent density functional ealeulations |
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