| 反式-双(二甲基苯膦)铂配合物二阶非线性光学性质的密度泛函理论研究 |
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| 引用本文： | 历晶.反式-双(二甲基苯膦)铂配合物二阶非线性光学性质的密度泛函理论研究[J].分子科学学报,2007,23(2):146-148. |
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| 作者姓名： | 历晶 |
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| 作者单位： | 长春师范学院化学学院,吉林,长春,130032 |
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| 摘 要： | 采用密度泛函理论B3LYP方法,在6-31G(d)的水平上对两种反式-双(二甲基苯膦)铂配合物的几何构型进行优化,在获得稳定构型基础上,利用TD-B3LYP方法得到体系的UV-Vis吸收光谱,并用有限场(FF/B3LYP)方法探讨体系的二阶非线性光学性质(NLO).结果表明,此类铂配合物具有较大的二阶极化率,以及在可见光范围内透明等优点,是具有很好应用前景的非线性光学材料.
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| 关 键 词： | 铂配合物 电子结构 二阶非线性光学性质 密度泛函理论 |
| 文章编号： | 24359303 |
| 修稿时间： | 11 3 2006 12:00AM |
Theoretical study on the origin of the second-order nonlinear optical properties of trans-bis (dimethylphenylphosphine) platinum complexes |
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| LI Jing.Theoretical study on the origin of the second-order nonlinear optical properties of trans-bis (dimethylphenylphosphine) platinum complexes[J].Journal of Molecular Science,2007,23(2):146-148. |
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| Authors: | LI Jing |
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| Institution: | Department of Chemistry, Changehun Normal College, Changchun 130032, China |
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| Abstract: | The geometric structures of trans-bis(dimethylphenylphosphine)platinum complexes were optimized with B3LYP/6-31G(d) method.The UV-Vis absorption spectroscopy were obtained with TD-B3LYP method,moreover,the second-order nonlinear optical coefficients were calculated combined with FF/B3LYP.The results indicated that this class of platinum complexes was potential application nonlinear optical materials,owing to larger molecular second-order NLO response and high transparency. |
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| Keywords: | platinum complex electronic structure second-order nonlinear optical properties density functional theory |
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