| 吡啶二亚胺过渡金属配合物的二阶非线性光学性质 |
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| 引用本文： | 孙建,孙秀欣,孙世玲,仇永清,李传碧. 吡啶二亚胺过渡金属配合物的二阶非线性光学性质[J]. 物理化学学报, 2011, 27(10): 2297-2302. DOI: 10.3866/PKU.WHXB20110938 |
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| 作者姓名： | 孙建 孙秀欣 孙世玲 仇永清 李传碧 |
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| 作者单位： | 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;2. College of Chemistry, Jilin Normal University, Siping 136000, Jilin Province, P. R. China |
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| 基金项目： | 国家自然科学基金，吉林省自然科学基金 |
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| 摘 要： | 采用密度泛函理论(DFT) B3LYP方法,对8个吡啶二亚胺配合物的几何结构、电子光谱和二阶非线性光学(NLO)性质进行了计算和分析.结果表明,配合物的极化率受副配体和中心金属离子的影响不大,副配体对配合物二阶NLO系数的影响也不明显.随金属离子d电子数的增加,配合物二阶NLO系数(β)有所减小,同一族金属离子随半径增大,其配合物相应的βtot值增加.配合物中的金属离子起到供电子作用时,配合物最大振子强度下的跃迁能较小,其相应的βtot值较大.
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| 关 键 词： | 吡啶二亚胺金属配合物 几何结构 二阶非线性光学性质 电子光谱 密度泛函理论 |
| 收稿时间： | 2011-06-14 |
| 修稿时间： | 2011-08-08 |
Second-Order Nonlinear Optical Property for Transition Metal Complexes with Bis(imino)pyridine |
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| SUN Jian,SUN Xiu-Xin,SUN Shi-Ling,QIU Yong-Qing,LI Chuan-Bi. Second-Order Nonlinear Optical Property for Transition Metal Complexes with Bis(imino)pyridine[J]. Acta Physico-Chimica Sinica, 2011, 27(10): 2297-2302. DOI: 10.3866/PKU.WHXB20110938 |
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| Authors: | SUN Jian SUN Xiu-Xin SUN Shi-Ling QIU Yong-Qing LI Chuan-Bi |
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| Affiliation: | 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;2. College of Chemistry, Jilin Normal University, Siping 136000, Jilin Province, P. R. China |
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| Abstract: | The geometrical structures,electronic spectra,and second-order nonlinear optical(NLO) properties of eight bis(imino)pyridine complexes were calculated and analyzed using density functional theory(DFT) B3LYP method.The results indicate that both the ancillary ligands and the central metal ions affect the polarizabilities of the complexes slightly and the ancillary ligands also influence the second-order NLO coefficients slightly.With an increase in the number of d-orbital electrons,a slight decrease in secon... |
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| Keywords: | Bis(imino)pyridine metal complex Geometrical structure Second-order nonlinear optical property Electronic spectraum Density functional theory |
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