| Pt碘乙二胺配合物的DFT和DV-Xα研究 |
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| 引用本文： | 夏庆,唐宗薰,何水样,王育彬,文振翼.Pt碘乙二胺配合物的DFT和DV-Xα研究[J].化学学报,2002,60(6):1045-1051. |
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| 作者姓名： | 夏庆 唐宗薰 何水样 王育彬 文振翼 |
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| 作者单位： | 1. 西北大学化学系,西安,710069
2. 西北大学现代物理研究所,西安,710069 |
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| 基金项目： | 国家自然科学基金 (No.2 0 0 730 32 )资助项目 |
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| 摘 要： | 利用密度泛函DFT/LANL2DZ和DV-Xα，对两种Pt(IV)碘配合物trans，cis-Pt (OAc)_2I_2(en)] (A)，trans，cis-Pt(OH)_2I_2(en)] (B)及它们的光照产物 Pt(OAc)_2(OH)I(en)] (C)，Pt(OH)_3I(en)] (D)完成了几何优化；计算了配合 物能级、光谱、前线轨道组成、电荷布居等性质。计算结果能解释有关的实验现象 。
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| 关 键 词： | 铂络合物 碘化合物 前线轨道理论 构型 |
| 修稿时间： | 2001年11月12 |
Study on Iododiamine-Pt Complexes by DFT and DV-Xα |
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| XIA,Qing a TANG,Zong-Xun a HE,Shui-Yang a WANG,Yu-Bin b WEN,Zhen-Yi,b.Study on Iododiamine-Pt Complexes by DFT and DV-Xα[J].Acta Chimica Sinica,2002,60(6):1045-1051. |
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| Authors: | XIA Qing a TANG Zong-Xun a HE Shui-Yang a WANG Yu-Bin b WEN Zhen-Yi b |
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| Institution: | Department of Chemistry, Northwest University,Xi'an(710069);Institute of Modern Physics, Northwest University,Xi'an(710069) |
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| Abstract: | The complexes trans, cis-Pt(OAc)_2I_2(en)] (A), trans, cis-Pt(OH) _2I_2(en)] (B) and their respective photoproducts Pt(OAc)_2(OH)I(en)] (C) and Pt(OH)_3I(en)] (D) were studied by DFT and DV-Xα. The properties including the energies of molecular orbitals, the spectroscopy properties, the consituations of some frontier molecular orbitals and the net atomic charges were discussed. It shows that difference of axial ligands may play an important role. |
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| Keywords: | DFT |
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