N,N'-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine | 43167-78-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N,N'-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine
• 英文别名: 2,4-Dianilino-6-piperidino-s-triazin；2-N,4-N-diphenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
• CAS: 43167-78-8
• 化学式: C₂₀H₂₂N₆
• 分子量: 346.435
• InChiKey: YVPZEKGOFQQVJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  66
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  哌啶 、 三聚氯氰 、 苯胺 在 碳酸氢钠 、 sodium hydroxide 作用下， 以 丙酮 为溶剂， 反应 6.0h， 生成 N,N'-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine
  参考文献：
  名称：

  Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N,N′-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine

  摘要：

  In the present work, we have synthesized and reported a combined experimental and theoretical study on the molecular structure, vibrational spectra and HOMO-LUMO analysis of N,N'-dipheny1-6-piperidin-1-yl[1,3,5]-triazine-2,4-diamine (C20N6H22). The FT-IR and FT-Raman spectra of N,N'-dipheny1-6-piperidin-1-yl[1,3,5]-triazine-2,4-diamine were recorded. The molecular geometry, harmonic vibrational wavenumbers and bonding features of the title molecule in the ground-state have been calculated by using the density functional B3LYP method with 6-31G(d) as basis set. Non-linear optical (NLO) behavior of the N,N'-diphenyl-6-piperidin-1-yl[1,3,5]-triazine-2,4-diamine was investigated by determining the electric dipole moment mu, polarizability alpha, and hyperpolarizability beta using the above mentioned basis set. The molecular properties such as ionization potential, electro-negativity, chemical potential, electrophilicity have been deduced from HOMO-LUMO analysis employing the same basis set. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. Stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Finally, the calculation results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with the observed spectra. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2015.05.052

文献信息

• US3988292A
  申请人：——

  公开号：US3988292A

  公开（公告）日：1976-10-26
• Molecular structure, spectroscopic (FT-IR, FT-Raman), NBO analysis of N,N′-diphenyl-6-piperidin-1-yl-[1,3,5]-triazine-2,4-diamine
  作者：R. Kavipriya、Helen P. Kavitha、B. Karthikeyan、A. Nataraj

  DOI：10.1016/j.saa.2015.05.052

  日期：2015.11

  In the present work, we have synthesized and reported a combined experimental and theoretical study on the molecular structure, vibrational spectra and HOMO-LUMO analysis of N,N'-dipheny1-6-piperidin-1-yl[1,3,5]-triazine-2,4-diamine (C20N6H22). The FT-IR and FT-Raman spectra of N,N'-dipheny1-6-piperidin-1-yl[1,3,5]-triazine-2,4-diamine were recorded. The molecular geometry, harmonic vibrational wavenumbers and bonding features of the title molecule in the ground-state have been calculated by using the density functional B3LYP method with 6-31G(d) as basis set. Non-linear optical (NLO) behavior of the N,N'-diphenyl-6-piperidin-1-yl[1,3,5]-triazine-2,4-diamine was investigated by determining the electric dipole moment mu, polarizability alpha, and hyperpolarizability beta using the above mentioned basis set. The molecular properties such as ionization potential, electro-negativity, chemical potential, electrophilicity have been deduced from HOMO-LUMO analysis employing the same basis set. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. Stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Finally, the calculation results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with the observed spectra. (C) 2015 Elsevier B.V. All rights reserved.