melaminium formate | 72578-58-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: melaminium formate
• 英文别名: 1,3,5-Triazine-2,4,6-triamine formate；formic acid;1,3,5-triazine-2,4,6-triamine
• CAS: 72578-58-6；72066-83-2
• 化学式: CH₂O₂*C₃H₆N₆
• 分子量: 172.147
• InChiKey: DPQOLGSOIHKEPP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.68
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  154
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  甲酸 、 三聚氰胺 生成 melaminium formate
  参考文献：
  名称：

  The ‘partial resonance’ of the ring in the NLO crystal melaminium formate: Study using vibrational spectra, DFT, HOMO–LUMO and MESP mapping

  摘要：

  The molecular geometry and vibrational spectral investigations of melaminium formate, a potential material known for toxicity and NLO activity, has been performed. The FT IR and FT Raman spectral investigations of melaminium formate is performed aided by the computed spectra of melaminium formate, triazine, melamine, melaminium and formate ion, along with bond orders and PED, computed using the density functional method (B3LYP) with 6-31G(d) basis set and XRD data, to reveal intermolecular interactions of amino groups with neighbor formula units in the crystal, intramolecular H center dot center dot center dot H repulsion of amino group hydrogen with protonating hydrogen, consequent loss of resonance in the melaminium ring, restriction of resonance to N3C1N1 moiety leading to special type resonance of the ring and the resonance structure of CO2 group of formate ion. The 3D matrix of hyperpolarizability tensor components has been computed to quantify NLO activity of melamine, melaminium and melaminium formate and the hyperpolarizability enhancement is analyzed using computed plots of HOMO and LUMO orbitals. A new mechanism of proton transfer responsible for NLO activity has been suggested, based on anomalous IR spectral bands in the high wavenumber region. The computed MEP contour maps have been used to analyze the interaction of melaminium and formate ions in the crystal. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2012.11.046

文献信息

• The ‘partial resonance’ of the ring in the NLO crystal melaminium formate: Study using vibrational spectra, DFT, HOMO–LUMO and MESP mapping
  作者：J. Binoy、M.K. Marchewka、V.S. Jayakumar

  DOI：10.1016/j.saa.2012.11.046

  日期：2013.3

  The molecular geometry and vibrational spectral investigations of melaminium formate, a potential material known for toxicity and NLO activity, has been performed. The FT IR and FT Raman spectral investigations of melaminium formate is performed aided by the computed spectra of melaminium formate, triazine, melamine, melaminium and formate ion, along with bond orders and PED, computed using the density functional method (B3LYP) with 6-31G(d) basis set and XRD data, to reveal intermolecular interactions of amino groups with neighbor formula units in the crystal, intramolecular H center dot center dot center dot H repulsion of amino group hydrogen with protonating hydrogen, consequent loss of resonance in the melaminium ring, restriction of resonance to N3C1N1 moiety leading to special type resonance of the ring and the resonance structure of CO2 group of formate ion. The 3D matrix of hyperpolarizability tensor components has been computed to quantify NLO activity of melamine, melaminium and melaminium formate and the hyperpolarizability enhancement is analyzed using computed plots of HOMO and LUMO orbitals. A new mechanism of proton transfer responsible for NLO activity has been suggested, based on anomalous IR spectral bands in the high wavenumber region. The computed MEP contour maps have been used to analyze the interaction of melaminium and formate ions in the crystal. (C) 2012 Elsevier B.V. All rights reserved.