| 樟脑型β-二酮环金属铂配合物的电子光谱和二阶非线性光学性质的DFT研究 |
| DFT Studies on Electronic Spectrum and the Second-Order Nonlinear Optical Properties of the Chiral Camphor-Derived β-diketonate |
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| 摘要: 对标题化合物分子的理论研究表明，樟脑型β-二酮环金属铂配合物分子由基态到第一，第二激发态的π→π*跃迁伴随MLCT电荷转移。β-二酮羰基环上引入供电基-CH3，-C6H5与吸电基-CF3，-C3F7的最大吸收波长分别位于374～410 nm范围，位于近紫外区。β-二酮羰基环上和配体苯环上引入供电子基团，樟脑型β-二酮环金属铂配合物分子显示更良好的非线性光学性质。 |
| 关键词: β-二酮环金属铂配合物 电子光谱 二阶非线性光学性质 密度泛函理论 |
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| Abstract: The theoretical studies on the title compounds show that the electronic transition from the ground state to the first and the second excited state is π→π* with MLCT transition for chiral camphor-derived β-diketonate platinum complexes. The electron-donor groups -CH3, -C6H5 and electron-accepted groups -CF3, -C3F7 at β-diketonate conjugated ring are introduced, the maximal absorption wavelength are in 374～410 nm, belonging to near UV. The chiral camphor-derived β-diketonate platinum complexes display good nonlinear optical properties, with the introduction of electron-donor groups at β-diketonate conjugated ring and benzene ring. |
| Keywords: β-diketonate platinum complexes electronic spectra the second-order nonlinear optical properties density functional theory |
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| 蔡 静,陈俊蓉,曾 薇,李 权,骆开均,赵可清.樟脑型β-二酮环金属铂配合物的电子光谱和二阶非线性光学性质的DFT研究[J].无机化学学报,2009,25(4):629-634. |
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