A new compound, [Ni（Hdctrz）（H2O）4]（1, H3dctrz = 1-H-1,2,4-triazole-3,5-dicarboxylic acid）, has been successfully synthesized via slow evaporation. The structure of 1 was characterized by FT-IR, elemental analysi...A new compound, [Ni（Hdctrz）（H2O）4]（1, H3dctrz = 1-H-1,2,4-triazole-3,5-dicarboxylic acid）, has been successfully synthesized via slow evaporation. The structure of 1 was characterized by FT-IR, elemental analysis and single-crystal X-ray diffraction. Compound 1 crystallizes in monoclinic, space group P21/c with a = 6.871（1）, b = 11.468（1）, c = 12.178（1） A, b = 101.291（1）o, V = 941.01（16） A3, Z = 4, C4H9N3O8Ni, Mr = 285.85, Dc = 2.018 g·cm–3, m = 2.10 mm–1, F（000） = 584, GOOF = 1.025, the final R = 0.0515 and wR = 0.2125 for 1404 observed reflections（I 〉 2s（I））. The crystal structure is assembled by a slightly distorted {NiNO5} octahedral geometry and hydrogen bonds viz. N–H…O, O–H…O, C–O…π and π···π weak interactions. A rare π···π interaction from triazolate and carboxylate is affirmed through the molecular orbitals（MO） of three adjacent Ni CN molecules. The 3D Hirshfeld surface analysis was employed to gain additional insight into the interactions responsible for the packing of compound 1. Quantitative examination of 2D fingerprint plots revealed, amongst others, the dominating participation of O···H, N···H and π···π interactions in the molecular packing.展开更多
以正己酸和氨基硫脲为原料,加热回流条件下得到己酰胺硫脲中间体,该中间体在碱溶液中成环并酸化制得5-戊基-1,2,4-三唑-3-硫酮(PETT),采用红外光谱和核磁共振氢谱及碳谱确认其结构。研究PETT对黄铜矿的浮选性能及其在黄铜矿表面的吸附...以正己酸和氨基硫脲为原料,加热回流条件下得到己酰胺硫脲中间体,该中间体在碱溶液中成环并酸化制得5-戊基-1,2,4-三唑-3-硫酮(PETT),采用红外光谱和核磁共振氢谱及碳谱确认其结构。研究PETT对黄铜矿的浮选性能及其在黄铜矿表面的吸附热力学及机理。研究结果表明:PETT是黄铜矿的优良捕收剂,其吸附于黄铜矿表面的优选p H范围为4.0~9.0,吸附量随着温度的升高而增大,其等温吸附符合Langmuir模型,吸附焓变ΔH为54.27 k J/mol,熵变ΔS为278.82 J/(mol·K),吸附自由能变ΔG为-28.81 k J/mol(298 K)。PETT吸附于黄铜矿表面的过程可能为自发、吸热的单分子层化学吸附。PETT通过其三唑环内氮原子和环外硫原子与黄铜矿表面的铜原子成键而化学吸附于黄铜矿表面。展开更多
基金Supported by the National Natural Science Foundation of China(No.21571118)Shanxi Scholarship Council of China(2013-026)
文摘A new compound, [Ni（Hdctrz）（H2O）4]（1, H3dctrz = 1-H-1,2,4-triazole-3,5-dicarboxylic acid）, has been successfully synthesized via slow evaporation. The structure of 1 was characterized by FT-IR, elemental analysis and single-crystal X-ray diffraction. Compound 1 crystallizes in monoclinic, space group P21/c with a = 6.871（1）, b = 11.468（1）, c = 12.178（1） A, b = 101.291（1）o, V = 941.01（16） A3, Z = 4, C4H9N3O8Ni, Mr = 285.85, Dc = 2.018 g·cm–3, m = 2.10 mm–1, F（000） = 584, GOOF = 1.025, the final R = 0.0515 and wR = 0.2125 for 1404 observed reflections（I 〉 2s（I））. The crystal structure is assembled by a slightly distorted {NiNO5} octahedral geometry and hydrogen bonds viz. N–H…O, O–H…O, C–O…π and π···π weak interactions. A rare π···π interaction from triazolate and carboxylate is affirmed through the molecular orbitals（MO） of three adjacent Ni CN molecules. The 3D Hirshfeld surface analysis was employed to gain additional insight into the interactions responsible for the packing of compound 1. Quantitative examination of 2D fingerprint plots revealed, amongst others, the dominating participation of O···H, N···H and π···π interactions in the molecular packing.
文摘以正己酸和氨基硫脲为原料,加热回流条件下得到己酰胺硫脲中间体,该中间体在碱溶液中成环并酸化制得5-戊基-1,2,4-三唑-3-硫酮(PETT),采用红外光谱和核磁共振氢谱及碳谱确认其结构。研究PETT对黄铜矿的浮选性能及其在黄铜矿表面的吸附热力学及机理。研究结果表明:PETT是黄铜矿的优良捕收剂,其吸附于黄铜矿表面的优选p H范围为4.0~9.0,吸附量随着温度的升高而增大,其等温吸附符合Langmuir模型,吸附焓变ΔH为54.27 k J/mol,熵变ΔS为278.82 J/(mol·K),吸附自由能变ΔG为-28.81 k J/mol(298 K)。PETT吸附于黄铜矿表面的过程可能为自发、吸热的单分子层化学吸附。PETT通过其三唑环内氮原子和环外硫原子与黄铜矿表面的铜原子成键而化学吸附于黄铜矿表面。
基金Project supported by the National Natural Science Foundation of China(No.31460173)the Open Fund of Guangxi Key Laboratory of Chemistry and Engineering of Forest Products(No.GXFC16-03)~~
