(4-trifluoromethylbenzylidene)-[1,2,4]triazol-4-ylamine

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (4-trifluoromethylbenzylidene)-[1,2,4]triazol-4-ylamine
• 英文别名: TMBT；(4-Trifluoromethyl-benzylidene)-[1,2,4] triazol-4-yl-amine；N-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethyl)phenyl]methanimine
• 化学式: C₁₀H₇F₃N₄
• 分子量: 240.188
• InChiKey: SNAYIHWIVZSHNU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  43.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-氨基-1,2,4-三氮唑 、 对三氟甲基苯甲醛 以 乙醇 为溶剂， 反应 5.0h， 以84%的产率得到(4-trifluoromethylbenzylidene)-[1,2,4]triazol-4-ylamine
  参考文献：
  名称：

  Thermodynamic, electrochemical and quantum chemical evaluation of some triazole Schiff bases as mild steel corrosion inhibitors in acid media

  摘要：

  Three newly synthesised triazole Schiff bases (3-bromo-4-fluoro-benzylidene)-[1,2,4]triazol-4-yl-amine (BEST), (4-trifluoromethyl-benzylidene)-[1,2,4]triazol-4-yl-amine (TMBT) and (2-fluoro-4-nitro-benzylidene)[1,2,4]triazol-4-yl-amine (FNBT) were investigated as corrosion inhibitors on mild steel in 0.5 M hydrochloric add by chemical (weight loss) and electrochemical (potentiodynamic polarisation and electrochemical impedance) techniques. The inhibition efficiency increases with an increase in inhibitor concentration and decreases with an increase in temperature of the medium. Various activation and adsorption thermodynamic parameters were evaluated. Adsorption of all the three inhibitors follows the Langmuir isotherm. Electrochemical impedance studies show that charge transfer resistance increases with concentration of inhibitors. Polarisation studies prove that inhibitors are of the mixed type. Surface morphology was examined using SEM and FTIR studies. Quantum chemical calculations give evidence to experimental results. Higher value of E-HOMO, lower value of E-LUMO,E- smaller orbital gap (Delta E) and higher dipole moment makes BFBT superior over TMBT and FNBT thus shows the maximum inhibition efficiency. All the studied methods are showing good correlation with each other. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molliq.2015.08.031

文献信息

• Thermodynamic, electrochemical and quantum chemical evaluation of some triazole Schiff bases as mild steel corrosion inhibitors in acid media
  作者：Turuvekere Krishnamurthy Chaitra、Kikkeri Narasimha Shetty Mohana、Harmesh Chander Tandon

  DOI：10.1016/j.molliq.2015.08.031

  日期：2015.11

  Three newly synthesised triazole Schiff bases (3-bromo-4-fluoro-benzylidene)-[1,2,4]triazol-4-yl-amine (BEST), (4-trifluoromethyl-benzylidene)-[1,2,4]triazol-4-yl-amine (TMBT) and (2-fluoro-4-nitro-benzylidene)[1,2,4]triazol-4-yl-amine (FNBT) were investigated as corrosion inhibitors on mild steel in 0.5 M hydrochloric add by chemical (weight loss) and electrochemical (potentiodynamic polarisation and electrochemical impedance) techniques. The inhibition efficiency increases with an increase in inhibitor concentration and decreases with an increase in temperature of the medium. Various activation and adsorption thermodynamic parameters were evaluated. Adsorption of all the three inhibitors follows the Langmuir isotherm. Electrochemical impedance studies show that charge transfer resistance increases with concentration of inhibitors. Polarisation studies prove that inhibitors are of the mixed type. Surface morphology was examined using SEM and FTIR studies. Quantum chemical calculations give evidence to experimental results. Higher value of E-HOMO, lower value of E-LUMO,E- smaller orbital gap (Delta E) and higher dipole moment makes BFBT superior over TMBT and FNBT thus shows the maximum inhibition efficiency. All the studied methods are showing good correlation with each other. (C) 2015 Elsevier B.V. All rights reserved.