A novel rhenium(III) complex with bis(pyrazol-1-yl)methane: X-ray structure and DFT calculations for [ReCl3(bpzm)(PPh3)]

Machura B; Penczek R; Kruszynski R; Klak J; Mrozinski J; Kusz J

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A novel rhenium(III) complex with bis(pyrazol-1-yl)methane: X-ray structure and DFT calculations for [ReCl3(bpzm)(PPh3)]

机译：一种新型的具有双（吡唑-1-基）甲烷的rh（III）配合物：[ReCl3（bpzm）（PPh3）]的X射线结构和DFT计算

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The [ReCl3(MeCN)(PPh3)(2)] complex reacts with bis(pyrazol-1-yl)methane (bpzm) to give [ReCl3(bpzm)(PPh3)]. This compound has been studied by IR, UV-Vis spectroscopy, magnetic measurement and X-ray crystallography. The molecular orbital diagram of [ReCl3(bpzm)(PPh3)] has been calculated with the density functional theory (DFT) method. The spin-allowed triplet-triplet electronic transitions of [ReCl3(bpzm)(PPh3)] have been calculated with the time-dependent DFT method, and the UV-Vis spectrum of the title compound has been discussed on this basis. The magnetic behavior is characteristic of a mononuclear d(4) low-spin octahedral Re(III) complex (T-3(1g) ground state) and arises because of the large spin-orbit coupling (zeta = 2500 cm(-1)), which gives a diamagnetic ground state. (C) 2007 Elsevier Ltd. All rights reserved.

机译：[ReCl3（MeCN）（PPh3）（2）]配合物与双（吡唑-1-基）甲烷（bpzm）反应，得到[ReCl3（bpzm）（PPh3）]。该化合物已通过IR，UV-Vis光谱，磁测量和X射线晶体学进行了研究。 [ReCl3（bpzm）（PPh3）]的分子轨道图已使用密度泛函理论（DFT）方法计算得出。 [ReCl3（bpzm）（PPh3）]的自旋允许三重态-三重态电子跃迁已通过时间依赖DFT方法进行了计算，并在此基础上讨论了标题化合物的UV-Vis光谱。磁行为是单核d（4）低自旋八面体Re（III）配合物（T-3（1g）基态）的特征，并且由于大的自旋轨道耦合而产生（zeta = 2500 cm（-1））），从而产生反磁性的基态。（C）2007 Elsevier Ltd.保留所有权利。

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《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2007年第17期|共8页
作者
Machura B; Penczek R; Kruszynski R; Klak J; Mrozinski J; Kusz J;
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正文语种 eng
中图分类化学;
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rhenium(III) complexes; bis(pyrazol-1-yl)methane ligand; X-ray structure; DFT calculations; magnetic measurement; CRYSTAL-STRUCTURES; ELECTRONIC-STRUCTURE; CARBONYL-COMPLEXES; LIGANDS; DENSITY; COORDINATION; DERIVATIVES; METAL; PD;

机译：III（III）配合物;双（吡唑-1-基）甲烷配体;X射线结构;DFT计算;磁测量;晶体结构;电子结构;羰基化合物;配体;密度;配位;衍生物;金属;局部放电;

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1. A novel rhenium(III) complex with bis(pyrazol-1-yl)methane: X-ray structure and DFT calculations for [ReCl3(bpzm)(PPh3)] [J] . Machura B, Penczek R, Kruszynski R, Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2007,第17期

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A novel rhenium(III) complex with bis(pyrazol-1-yl)methane: X-ray structure and DFT calculations for [ReCl3(bpzm)(PPh3)]

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