ADMT | 1170986-24-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 英文名称: ADMT
• 英文别名: 2-amino-5,6-dimethyl-1,2,4-triazine；3-amino-5,6-dimethyl-1,2,4-triazine
• CAS: 1170986-24-9
• 化学式: C₅H₁₀N₄
• 分子量: 126.161
• InChiKey: BYAROERCHPVEKK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.04
• 重原子数：
  9.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  53.65
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ADMT 、 2,3-二氯-5,6-二氰基-1,4-苯醌 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  乙腈中2-氨基-5,6-二甲基-1,2,4-三嗪与DDQ的电荷转移络合的光谱分析，热力学研究和分子模型

  摘要：

  2-氨基-5,6-二甲基-1,2,4-三嗪（ADMT）在乙腈（AN）中与2,3-二氯-5,6-二氰基对苯醌（DDQ）立即反应形成红褐色电荷转移复杂。络合物的吸收光谱分别在460、560和589 nm处产生多电荷转移带。通过应用连续变化和分光光度滴定法研究形成的复合物的分子组成，其中产生了1：1的电荷转移复合物（ADMT：DDQ）。Benesi–Hildebrand方程已用于计算形成常数K CT和分子消光系数；它们达到了很高的值，表明所形成的CT复合物具有很高的稳定性。焓和的CT复合物形成熵（ - ΔH ö和- ΔS ö）已经被估计的利用范'吨Hoff方程，其中- ΔH ö记录高值，确认供体和受体之间牢固的粘结。此外，已经使用GAMESS界面计算对形成的复合物进行了分子建模。这些计算包括测量键长，束缚角，紧密接触的距离以及势能图。

  DOI：

  10.1016/j.molliq.2014.06.015

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.