hexaepoxypropanoxycyclotriphosphazene

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 环氧化物
• 英文名称: hexaepoxypropanoxycyclotriphosphazene
• 英文别名: hexaglycidyl cyclotriphosphazene；HGCP；2,2,4,4,6,6-Hexakis(oxiran-2-ylmethoxy)-1-aza-3,5-diazanida-2lambda5-phospha-4,6-diphosphoniacyclohexene；2,2,4,4,6,6-hexakis(oxiran-2-ylmethoxy)-1-aza-3,5-diazanida-2λ5-phospha-4,6-diphosphoniacyclohexene
• 化学式: C₁₈H₃₀N₃O₁₂P₃
• 分子量: 573.37
• InChiKey: UNUDEJJKLHAMQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2
• 重原子数：
  36
• 可旋转键数：
  18
• 环数：
  7.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  145
• 氢给体数：
  0
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  hexaepoxypropanoxycyclotriphosphazene 在 水 、 sodium hydroxide 作用下， 生成
  参考文献：
  名称：

  Cyclotriphosphazene based dendrimeric epoxy resin as an anti-corrosive material for copper in 3% NaCl: Experimental and computational demonstrations

  摘要：

  Present study deals with the synthesis, characterization and corrosion inhibition effect of a hexafunctional cyclotriphosphazene derivative, namely 2,2,4,4,6,6-hexakis(oxiran-2-ylmethoxy)-1,3,5,2 delta, 4 delta,6 delta-triazatriphosphinine(HPGCP)for copper in 3 wt% NaCl medium. The synthesized HPGCP was characterized using numerous spectral techniques such as H-1, C-13, P-31 NMR (Nuclear magnetic resonance) and Fouriertransform infrared spectroscopy (FT-IR) methods. Anti-corrosive effect of the HPGCP was measured using electrochemical and computational methods. Results showed that HPGCP exhibited highest protection efficiency of 95% at as low as 10(-3) M concentration. Polarization studies showed that HPGCP acted as mixed type inhibitor and its adsorption obeyed the Langmuir adsorption isotherm model. Density Functional Theory (DFT) based computational studies demonstrate that HPGCP interacts with copper surface using donor-acceptor interactions inwhich three nitrogen atoms and six p-electrons of the cyclotriphosphazene ring play significant role in metalinhibitor interactions. Molecular dynamic (MD) simulations study demonstrated that HPGCP spontaneously interacts withmetallic surface using its electron rich centers and acquires the planar orientation. Experimental results were well corroborated with the computational results. (C) 2020 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molliq.2020.113020
• 作为产物：
  描述：

  缩水甘油 在 六氯环三磷腈 、 三乙胺 作用下， 以 甲苯 为溶剂， 反应 48.0h， 以73%的产率得到hexaepoxypropanoxycyclotriphosphazene
  参考文献：
  名称：

  Cyclotriphosphazene based dendrimeric epoxy resin as an anti-corrosive material for copper in 3% NaCl: Experimental and computational demonstrations

  摘要：

  Present study deals with the synthesis, characterization and corrosion inhibition effect of a hexafunctional cyclotriphosphazene derivative, namely 2,2,4,4,6,6-hexakis(oxiran-2-ylmethoxy)-1,3,5,2 delta, 4 delta,6 delta-triazatriphosphinine(HPGCP)for copper in 3 wt% NaCl medium. The synthesized HPGCP was characterized using numerous spectral techniques such as H-1, C-13, P-31 NMR (Nuclear magnetic resonance) and Fouriertransform infrared spectroscopy (FT-IR) methods. Anti-corrosive effect of the HPGCP was measured using electrochemical and computational methods. Results showed that HPGCP exhibited highest protection efficiency of 95% at as low as 10(-3) M concentration. Polarization studies showed that HPGCP acted as mixed type inhibitor and its adsorption obeyed the Langmuir adsorption isotherm model. Density Functional Theory (DFT) based computational studies demonstrate that HPGCP interacts with copper surface using donor-acceptor interactions inwhich three nitrogen atoms and six p-electrons of the cyclotriphosphazene ring play significant role in metalinhibitor interactions. Molecular dynamic (MD) simulations study demonstrated that HPGCP spontaneously interacts withmetallic surface using its electron rich centers and acquires the planar orientation. Experimental results were well corroborated with the computational results. (C) 2020 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molliq.2020.113020

文献信息

• 基于磷杂菲和磷腈基团的双基化合物、制备方 法及应用
  申请人：北京工商大学

  公开号：CN104262399B

  公开（公告）日：2016-04-20

  本发明涉及阻燃剂制作领域，具体而言，涉及一种基于磷杂菲和磷腈基团的双基化合物、制备方法及应用。本发明提供的该基于磷杂菲和磷腈基团的双基化合物，采用六-环氧丙烷氧基-环三磷腈与9，10-二氢-9-氧杂-10-磷杂菲-10-氧化物(DOPO)直接加成的方法制备获得，是一种基于磷杂菲和磷腈基团的新型双基化合物。该化合物的磷、氮含量高，DOPO为非苄基连接，因此，其具有极高的热稳定性，其初始分解温度大于285℃，远高于现有技术中三-(3-DOPO-2-羟基-1-丙基)-三嗪三酮(TGIC-DOPO)的初始分解温度(约为200℃)，阻燃性能优异。