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首页> 外文期刊>New Journal of Chemistry >Cu(I) complexes of dihydrobis(2-mercapto-benzimidazolyl)borate and dihydrobis(2-mercapto-benzothiazolyl)borate ligands: structural, photophysical and computational studies
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Cu(I) complexes of dihydrobis(2-mercapto-benzimidazolyl)borate and dihydrobis(2-mercapto-benzothiazolyl)borate ligands: structural, photophysical and computational studies

机译：二氢硼（2-巯基 - 苯并咪唑基）硼酸盐和二氢硼（2-巯基 - 苯并噻唑基）硼酸盐配体的Cu（I）复合物：结构，光药和计算研究

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The salt metathesis reaction of CuI with two sodium precursors (NaBb and NaBb-1) of bipodal scorpionate type ligands [Bb = dihydrobis(2-mercapto-benzimidazolyl) borate, (Bb-1 = dihydrobis(2-mercapto- benzothiazolyl) borate)] has been explored in the presence of selected phosphine ligands (PPh3, PCy3, PPh2Me, PPh2Py). All of the resulting Cu(I) complexes were formed as predominantly a single monomeric isomer and were characterized using a combination of H-1, C-13{H-1}, and P-31{H-1} NMR spectroscopy, and in two cases by X-ray crystallography. In the X-ray crystal structure of complexes 1 and 6, the Cu(I) center adopts a distorted tetrahedral geometry. Complexes 1 and 6 exhibit (B)H . . . Cu distances of 2.008 angstrom and 1.866 angstrom length, respectively. Based on IR spectroscopy and X-ray crystallography data, 1 and 6 adopt a k(3)-S,S,H coordination mode in the solid state. All the metal complexes were screened for their photoluminescence properties in the solid state at different temperatures (298 K and 77 K). These complexes feature emission bands at room temperature in the range 527-571 nm, among which complex 3 and complex 6 reveal stronger thermochromic behavior at lower temperature. The data from the X-ray crystallography studies for 1 and 6 were used to optimize their structures computationally. Density Functional Theory (DFT) analyses were also conducted on the optimized structures to learn about the sources of electronic transitions in these complexes.
机译：的CuI与双齿蝎型配体的2个钠前体（NaBb和NaBb-1）的复分解反应[BB =二氢双（2-巯基苯并咪唑基）硼酸盐，（BB-1 =二氢双（2-巯基 - 苯并噻唑基）硼酸盐） ]已探索在选定的膦配体（PPH 3，PCy3，PPh2Me，PPh2Py）的存在。所有所得的Cu（I）配合物的形成作为主要单个单体异构体和使用的H-1，C-13的组合进行了表征{H-1}，和P-31 {H-1} NMR光谱，和在两种情况下通过X射线晶体学。在配合物1和6的X射线晶体结构中，Cu（I）中心采用扭曲的四面体几何形状。配合物1和6显示出（B）H。 。 。分别2.008埃和1.866埃长度，铜距离。根据红外光谱和X-射线晶体学数据，1和6采用K（3）-S，S，H协调模式在固体状态。所有金属配合物中在不同的温度（298K和77K）的固态筛选了光致发光特性。这些配合物配有发射带在室温下的范围527-571纳米，其中配合物3和配合物6在较低温度下揭示了较强的热致变色行为。从1和6中的X射线晶体学研究的数据被用来计算上优化其结构。密度泛函理论（DFT）的分析还对优化的结构进行了解在这些配合物的电子跃迁的来源。

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