4-(pyridin-4′-ylthio)-3,5-dimethyl-1H-pyrazole

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 4-(pyridin-4′-ylthio)-3,5-dimethyl-1H-pyrazole
• 英文别名: 4-(pyridin-4-ylthio)-3,5-dimethyl-1H-pyrazole；4-(pyridin-4’-ylthio)-3,5-dimethyl-1H-pyrazole；4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]pyridine
• 化学式: C₁₀H₁₁N₃S
• 分子量: 205.283
• InChiKey: UTSNGTKSJQPUHC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  66.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(pyridin-4′-ylthio)-3,5-dimethyl-1H-pyrazole 在 ammonium hydroxide 作用下， 以 水 为溶剂， 反应 72.0h， 生成 [Cu₃(4-(pyridin-4-ylthio)-3,5-dimethyl-1H-pyrazol-1-ato)₃]
  参考文献：
  名称：

  三核间Cu⋯NPy弱配位键调节的三核Cu（I）-吡唑酸盐的发光多态聚集体

  摘要：

  三核Cu（I）-吡唑酸盐的五个发光多晶型聚集体，即[抗-Cu 3 L 3 ] 2（1），[合成-Cu 3 L 3 ·C 2 H 5 OH] 2（2），[抗-Cu 3 L 3 ·C 2 H 5 OH] n（3），[抗-Cu 3 L 3 ·0.5C 7 H 8 ] n（4）和[ syn -Cu 3 L 3 ·C 8 H 10 ] n（5）（H L＝ 4-（吡啶-4-基硫基）-3，5-二甲基-1 H-吡唑）被报道。三聚体Cu 3 L 3片段根据在Cu 3 Pz 3平面两侧（Pz =吡唑酸酯）的4-吡啶基的悬空方向呈现顺式和反式构象。三元间N Py ⋯Cu弱配位键将这些Cu 3 L 3结合在一起片段一起形成二聚体或聚合结构，通过结晶的溶剂分子或三聚体Cu⋯Cu相互作用进一步稳定。通过加热将结晶溶剂抽空，可以将溶剂化的配合物（3-5）转变为未溶剂化的配合物1。所有这些络合物在紫外线照射下从绿色发射到黄色，这是由于金属向配体电荷转移（3

  DOI：

  10.1039/d0dt03661g

文献信息

• White‐Light Emission and Circularly Polarized Luminescence from a Chiral Copper(I) Coordination Polymer through Symmetry‐Breaking Crystallization
  作者：Mu‐Xin Yu、Cai‐Ping Liu、Yun‐Fang Zhao、Sheng‐Chang Li、Yun‐Long Yu、Jiang‐Quan Lv、Lian Chen、Fei‐Long Jiang、Mao‐Chun Hong

  DOI：10.1002/anie.202201590

  日期：2022.5.23

  A pair of chiral CuI coordination polymers (1-P/M) were produced from achiral precursors by crystallization-driven symmetry-breaking assembly. The enantiomers feature unique helical layered structures and tunable dual-emission photoluminescence, achieving intrinsic “warm”-white emitting with an ultra-high color rendering index (93.4) and circularly polarized luminescence with a remarkable dissymmetry

  由非手性前体通过结晶驱动的对称破坏组装制备了一对手性Cu I配位聚合物（1-P/M ）。对映异构体具有独特的螺旋层状结构和可调谐的双发射光致发光，同时实现具有超高显色指数（93.4）的固有“暖”白光和具有显着不对称因子（8×10 -3）的圆偏振发光.
• Counteranion-Triggered and Excitation-Dependent Chemopalette Effect in a Supramolecular Dual-Emissive System Based on Cu₃Pz₃
  作者：Shun-Ze Zhan、Wei Chen、Weigang Lu、Ji Zheng、Fei Ding、Tong Feng、Dan Li

  DOI：10.1021/acs.inorgchem.8b02203

  日期：2019.1.22

  Three Cu₃Pz₃-based isostructural complexes (Cu₃L₃)₂(CuX)₂ (labeled as 1-ClO₄, 1-NO₃, and 1-Br, where X = ClO₄^-, NO₃^-, and Br^-, respectively) were prepared by solvothermal reactions of an angular bifunctional pyridyl-pyrazole ligand, 4-(pyridin-4'-ylthio)-3,5-dimethyl-1 H-pyrazole ( HL), with Cu(ClO₄)₂, Cu(NO₃)₂, and CuBr, respectively. Pyrazolate (Pz) groups are highly specific to form planar trinuclear Cu₃Pz₃ units. Two Cu₃L₃ units are further connected by two CuX units through N_Py-Cu-N_Py (Py = 4-pyridyl) bonds to form an octanuclear chairlike molecule (Cu₃L₃)₂(CuX)₂, which then self-assembles through intertrimeric cuprophilicity to construct chainlike supraaggregates featuring two luminophores, [Cu₃Pz₃]₂ and CuPy₂X. With different counteranions (ClO₄^-, NO₃^-, and Br^-), the complexes give off various emissions from red to green upon UV irradiation. 1-ClO₄ and 1-NO₃ show only low-energy (LE) orange (λ_em^max = 585 nm) and red (λ_em^max = 640 nm) emissions, while 1-Br exhibits excitation-dependent (260-360 nm) emissions from yellow to green due to variation in the relative intensities of two resolvable emissions, high energy (HE, λ_em^max = 520 nm) and LE (λ_em^max = 630 nm). The dual emissions are assigned to ³CC (LE states) based on excimeric [Cu₃Pz₃]₂ units and ³XLCT/³MLCT (HE states) based on CuPy₂X units. This work realizes a chemopalette effect through regulations of the counteranion and excitation energy in a dual-emissive system. It provides valuable insights into the nature of dual-emissive materials and the further investigation of the photophysical mechanism in such a system.
• Luminescent polymorphic aggregates of trinuclear Cu(<scp>i</scp>)–pyrazolate tuned by intertrimeric Cu⋯N_Py weak coordination bonds
  作者：Shun-Ze Zhan、Wei Chen、Ji Zheng、Seik Weng Ng、Dan Li

  DOI：10.1039/d0dt03661g

  日期：——

  two sides of the Cu3Pz3 plane (Pz = pyrazolate). Intertrimeric NPy⋯Cu weak coordination bonds associate these Cu3L3 fragments together to form dimeric or polymeric structures, which are further stabilized by crystallized solvent molecules or intertrimeric Cu⋯Cu interactions. The solvated complexes (3–5) may be transformed into the unsolvated complex 1 by evacuation of the crystallized solvents upon heating

  三核Cu（I）-吡唑酸盐的五个发光多晶型聚集体，即[抗-Cu 3 L 3 ] 2（1），[合成-Cu 3 L 3 ·C 2 H 5 OH] 2（2），[抗-Cu 3 L 3 ·C 2 H 5 OH] n（3），[抗-Cu 3 L 3 ·0.5C 7 H 8 ] n（4）和[ syn -Cu 3 L 3 ·C 8 H 10 ] n（5）（H L＝ 4-（吡啶-4-基硫基）-3，5-二甲基-1 H-吡唑）被报道。三聚体Cu 3 L 3片段根据在Cu 3 Pz 3平面两侧（Pz =吡唑酸酯）的4-吡啶基的悬空方向呈现顺式和反式构象。三元间N Py ⋯Cu弱配位键将这些Cu 3 L 3结合在一起片段一起形成二聚体或聚合结构，通过结晶的溶剂分子或三聚体Cu⋯Cu相互作用进一步稳定。通过加热将结晶溶剂抽空，可以将溶剂化的配合物（3-5）转变为未溶剂化的配合物1。所有这些络合物在紫外线照射下从绿色发射到黄色，这是由于金属向配体电荷转移（3