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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†
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2017-12-27 00:00:00 , DOI: 10.1039/c7nj03521g Abdollah Neshat 1, 2, 3, 4 , Solmaz Varestan 1, 2, 3, 4 , Mohammad Reza Halvagar 4, 5, 6, 7
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2017-12-27 00:00:00 , DOI: 10.1039/c7nj03521g Abdollah Neshat 1, 2, 3, 4 , Solmaz Varestan 1, 2, 3, 4 , Mohammad Reza Halvagar 4, 5, 6, 7
Affiliation
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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 1H, 13C{1H}, and 31P{1H} 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 Å and 1.866 Å length, respectively. Based on IR spectroscopy and X-ray crystallography data, 1 and 6 adopt a κ3-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.
中文翻译：
二氢双（2-巯基-苯并咪唑基）硼酸酯和二氢双（2-巯基-苯并噻唑基）硼酸酯配体的 Cu（i）配合物：结构，光物理和计算研究†
CuI与两足二元蝎子形配体的两个钠前体（NaBb和NaBb-1）的盐复分解反应[ 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）在选定的膦配体（PPh 3，PCy 3，PPh 2 Me，PPh 2 Py）存在下已经研究了] 。所有生成的Cu（I）络合物主要形成为单一单体异构体，并使用1 H，13 C { 1 H}和31 P { 1的组合进行表征1 H NMR谱，并在两种情况下通过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的（B）H⋯Cu距离分别为2.008Å和1.866Å长度。根据红外光谱和X-射线晶体学数据，1和6采用κ 3 -S，S，H协调模式在固体状态。筛选了所有金属配合物在不同温度（298 K和77 K）下的固态光致发光性能。这些配合物在室温下的发射带在527–571 nm范围内，其中图3和配合物6显示出在较低温度下更强的热致变色行为。来自X射线晶体学研究的1和6的数据用于通过计算优化其结构。还对优化的结构进行了密度泛函理论（DFT）分析，以了解这些复合物中电子跃迁的来源。
更新日期：2017-12-27
中文翻译：
二氢双（2-巯基-苯并咪唑基）硼酸酯和二氢双（2-巯基-苯并噻唑基）硼酸酯配体的 Cu（i）配合物：结构，光物理和计算研究†
CuI与两足二元蝎子形配体的两个钠前体（NaBb和NaBb-1）的盐复分解反应[ 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）在选定的膦配体（PPh 3，PCy 3，PPh 2 Me，PPh 2 Py）存在下已经研究了] 。所有生成的Cu（I）络合物主要形成为单一单体异构体，并使用1 H，13 C { 1 H}和31 P { 1的组合进行表征1 H NMR谱，并在两种情况下通过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的（B）H⋯Cu距离分别为2.008Å和1.866Å长度。根据红外光谱和X-射线晶体学数据，1和6采用κ 3 -S，S，H协调模式在固体状态。筛选了所有金属配合物在不同温度（298 K和77 K）下的固态光致发光性能。这些配合物在室温下的发射带在527–571 nm范围内，其中图3和配合物6显示出在较低温度下更强的热致变色行为。来自X射线晶体学研究的1和6的数据用于通过计算优化其结构。还对优化的结构进行了密度泛函理论（DFT）分析，以了解这些复合物中电子跃迁的来源。
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