2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione compound with 4-methylthiazol-2-amine (1:1) | 1170986-34-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione compound with 4-methylthiazol-2-amine (1:1)
• CAS: 1170986-34-1
• 化学式: C₄H₆N₂S*C₆H₂Cl₂O₄
• 分子量: 323.157
• InChiKey: WZQPHLXPRVVGPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.19
• 重原子数：
  19.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  113.51
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  2-氨基-4-甲基噻唑 、 氯冉酸 反应 2.0h， 生成 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione compound with 4-methylthiazol-2-amine (1:1)
  参考文献：
  名称：

  不同温度下2-氨基-4-甲基噻唑与氯苯甲酸氢键电荷转移复合物的光谱学和分光光度研究

  摘要：

  使用各种光谱技术（例如紫外可见光，FTIR，1 H NMR，ESI-MS，P -XRD和TG / DTA分析。CT络合物在涉及富电子和缺电子分子的各种反应中充当中间体。CT络合物的光谱分析表明，N和NH 2基团在确定反应机理的方向中起主要作用。荧光研究表明，Ct-DNA与CT复合物相互作用，并在静态猝灭过程中猝灭了其固有的荧光。Stern-Volmer方程用于确定CT复合物与体外小牛胸腺DNA的结合能力。不同的物理参数，例如缔合常数（K CT），摩尔消光系数（ε），相互作用能（E CT），电离能（I D），共振能（R N），自由能（∆G），振子强度（˚F）和跃迁偶极矩（μ EN）是使用Benesi-Hildebrand方程确定的。Van't Hoff方程用于计算各种热力学参数，例如焓（ΔH），熵（ΔS）和自由能（ΔG）。供体和受体部分之间相互作用的性质也可以通过计算热力学参数来可视化。AM

  DOI：

  10.1016/j.molliq.2018.04.084

文献信息

• Synthesis and spectroscopic studies of charge transfer complexes between chloranilic acid and some heterocyclic amines in ethanol
  作者：Amirah S. AL-Attas、Moustafa M. Habeeb、Doaa S. AL-Raimi

  DOI：10.1016/j.molstruc.2009.03.025

  日期：2009.6

  Charge transfer (CT) complexes formed between 2-amino-4-methoxy-6-methyl-pyrimidine (AMMP), 2-amino-4,6-dimethyl-pyrimidine (ADMP), 3-amino-pyrazole (AP), 3,5-dimethyl-pyrazole (DMP), 3-amino-5-methyl-pyrazole (AMP), 2-amino-4-methyl-thiazole (AMT), 2-amino-5-methyl-1,3,4-thiadiazole (AMTD) and 3-amino-5,6-dimethyl-1,2,4-triazine (ADMT) as electron donors with the pi-acceptor chloranilic acid (CHA) were investigated spectrophotometrically in ethanol. Minimum-maximum absorbances method has been used for estimating the formation constants of the charge transfer reactions (K-CT). It has been found that K-CT depends on the pKa of the studied donors. Job's method of continuous variation and photometric titration studies were used to detect the stoichiometric ratios of the formed complexes and they showed that 1:1 complexes were produced. The molar extinction coefficient (epsilon), oscillator strength (f), dipole moment (mu), charge transfer energy (E-CT), ionization potential (I-P) and the dissociation energy (W) of the formed complexes were estimated, they reached acceptable values suggesting the stability of the formed CT-complexes. The solid CT-complexes were synthesized and characterized by elemental analyses, (HNMR)-H-1 and FTIR spectroscopies where the formed complexes included proton and electron transfer. (C) 2009 Elsevier B.V. All rights reserved.