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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Seven-coordinate rhenium(III) complexes of 1-(2-pyridylazo)-2-naphtholate: X-ray studies, spectroscopic characterization and DFr calculations
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Seven-coordinate rhenium(III) complexes of 1-(2-pyridylazo)-2-naphtholate: X-ray studies, spectroscopic characterization and DFr calculations

机译：1-（2-吡啶偶氮）-2-萘甲酸酯的七坐标ordinate（III）配合物：X射线研究，光谱表征和DFr计算

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摘要

The reactions of [ReX3(MeCN)(PPh3)(2)] (X = Cl or Br) with 1-(2-pyridylazo)-2- naphthol (HPAN) have been examined and the [ReBr(PAN)(2)] center dot 2CHCl(3) (1) and [ReCl(PAN)(2)] (2) complexes have been obtained. The both complexes have been structurally and spectroscopically characterized, and compound I has been additionally studied by magnetic measurements. The magnetic behavior is characteristic of mononuclear seven-coordinated Re(III) complex with d(4) IOW-spin configuration, which gives diamagnetic ground state. The electronic structure of [ReBr(PAN)21 has been calculated with the density functional theory (DFT) method. The time-dependent DFT calculations have been employed to calculate the electronic spectrum of [ReBr(PAN)(2)], and the UV-Vis spectra of the [ReX(PAN)(2)] compounds have been discussed on this basis. (c) 2008 Elsevier Ltd. All rights reserved.
机译：考察了[ReX3（MeCN）（PPh3）（2）]（X = Cl或Br）与1-（2-吡啶基偶氮）-2-萘酚（HPAN）的反应，[ReBr（PAN）（2） ]中心点2CHCl（3）（1）和[ReCl（PAN）（2）]（2）配合物已获得。两种配合物均已在结构和光谱上进行了表征，化合物I已通过磁测量另外进行了研究。磁行为是具有d（4）IOW自旋构型的单核七配位Re（III）配合物的特征，其给出了反磁性的基态。 [ReBr（PAN）21的电子结构已通过密度泛函理论（DFT）方法进行了计算。基于时间的DFT计算已用于计算[ReBr（PAN）（2）]的电子光谱，并在此基础上讨论了[ReX（PAN）（2）]化合物的UV-Vis光谱。 （c）2008 Elsevier Ltd.保留所有权利。

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