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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (6): 1045-1051. 上一篇    下一篇

研究论文

Pt碘乙二胺配合物的DFT和DV-Xα研究

夏庆;唐宗薰;何水样;王育彬;文振翼   

  1. 西北大学化学系,西安(710069);西北大学现代物理研究所,西安(710069)
  • 发布日期:2002-06-15

Study on Iododiamine-Pt Complexes by DFT and DV-Xα

Xia Qing;Tang Zongxun;He Shui Yang;Wang Yubin;Wen Zhenyi   

  1. Department of Chemistry, Northwest University,Xi'an(710069);Institute of Modern Physics, Northwest University,Xi'an(710069)
  • Published:2002-06-15

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307

被引次数

3

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 。

关键词: 铂络合物, 碘化合物, 前线轨道理论, 构型

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.

Key words: PLATINUM COMPLEX, IODINE COMPOUNDS, FRONTIER ORBITAL THEORY, CONFIGURATION

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