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首页> 外文期刊>Journal of Molecular Structure >X-ray structures and spectral characterization of simple ruthenium(II) nitrosyl complexes involving the [RuCl_4(NO)(DMSO)]~- or [RuCl_4(NO)(H_2O)]~- complex anions
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X-ray structures and spectral characterization of simple ruthenium(II) nitrosyl complexes involving the [RuCl_4(NO)(DMSO)]~- or [RuCl_4(NO)(H_2O)]~- complex anions

机译：涉及[RuCl_4（NO）（DMSO）]〜-或[RuCl_4（NO）（H_2O）]〜-复杂阴离子的简单钌（II）亚硝酰基配合物的X射线结构和光谱表征

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摘要

Three simple ruthenium nitrosyl complexes of the compositions [Et _4N][RuCl_4(NO)(DMSO)] (1), [Bu_4N][RuCl _4(NO)(DMSO)] (2), and [Ph_4P][RuCl_4(NO)(H _2O)]·DMSO (3); where DMSO = dimethyl sulfoxide, Et = ethyl, Bu = butyl and Ph = phenyl, have been synthesized in the single crystal form and their molecular and crystal structures have been determined. The Ru(II) centre is six-coordinated by four chlorido ligands in the equatorial plane and by the N (from NO~+) and O (from DMSO in 1 and 2, H_2O in 3) atoms in the axial positions forming an RuCl_4NO donor set. The complexes have been also characterized by infrared and electronic spectroscopies, conductivity measurements, and thermogravimetric (TG) and differential thermal (DTA) analyses. The spectroscopic investigation is consistent with the {Ru(NO)}~6 formulation with NO~+ coordinated to the diamagnetic Ru(II) centre. The geometries of the complex anions as well as spectroscopic properties were calculated at the B3LYP/LANL2DZ/cc-pVTZ level of theory. These results were compared with those experimentally determined.
机译：组成[Et _4N] [RuCl_4（NO）（DMSO）]（1），[Bu_4N] [RuCl _4（NO）（DMSO）]（2）和[Ph_4P] [RuCl_4（NO）的三种简单的钌亚硝酰基络合物）（H _2O）]·DMSO（3）;其中DMSO =二甲基亚砜，Et =乙基，Bu =丁基，Ph =苯基，已经以单晶形式合成，并确定了它们的分子和晶体结构。 Ru（II）中心在赤道平面上与四个氯配体配位，并在轴向上与N（来自NO〜+）和O（来自DMSO的1和2，H_2O的3）原子在轴向上六配位，形成RuCl_4NO供体集。还通过红外和电子光谱，电导率测量以及热重分析（TG）和差示热分析（DTA）分析对复合物进行了表征。光谱研究与{Ru（NO）}〜6的公式一致，其中NO〜+与反磁性Ru（II）中心协调。在理论上的B3LYP / LANL2DZ / cc-pVTZ水平上计算了复杂阴离子的几何形状以及光谱性质。将这些结果与实验确定的结果进行比较。

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