isocyanic acid | 37828-16-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: isocyanic acid
• CAS: 37828-16-3
• 化学式: CHNO
• 分子量: 44.0183
• InChiKey: OWIKHYCFFJSOEH-VQEHIDDOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  3.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.92
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  尿素-15N2 在 水 、 [Ni₂L(H₂O)₃(OAc)] 作用下， 生成 isocyanic acid 、 15N-氨
  参考文献：
  名称：

  双核镍配合物分解尿素的机理。

  摘要：

  脲酶是一种含有双核镍活性中心的酶，负责将尿素水解成二氧化碳和氨。有趣的是，尿素酶的无机模型尽管与酶活性位点相似，但无法模仿其机制。无机模型和脲酶之间尿素分解机制差异背后的原因仍然未知。为了评估这个因素，我们基于 Trost bis-Pro-Phenol 配体 (L) 合成了两种双镍配合物，[Ni2L(OAc)] (1) 和 [Ni2L(Cl)(Et3N)2] (2)并包含具有与刀豆脲酶活性位点相似的配位几何结构的不同配体不稳定性。两种模拟复合物从尿素 (1) 和 (2) 产生氨，分别比尿素酶慢 10 倍和 4 倍。通过实验和理论评估了几种反应中间体的存在和重要性，表明水性中间体是关键中间体，以外球方式协调尿素。两种复合物都产生异氰酸酯，显示出作为碱的活化水分子。此外，与不同底物的反应表明仿生复合物能够水解异氰酸酯。因此，我们的结果表明，脲酶类似物中外层复合物的形成可能是脲酶执行不同机制的原

  DOI：

  10.3390/molecules28041659

文献信息

• The formation of isocyanic acid during the reaction of NH with NO and excess CO over silica-supported platinum, palladium, and rhodium
  作者：N CANT、D CHAMBERS、I LIU

  DOI：10.1016/j.jcat.2005.01.022

  日期：2005.4.1

  The reaction between NH3 and NO in excess CO over silica-supported platinum, palladium, and rhodium has been investigated for temperatures from 100 to 450 °C. As found previously for the corresponding reactions of H2/NO/CO mixtures, isocyanic acid (HNCO) is produced with each catalyst. With Pd/SiO2, the peak yield when NH3 is used is 46% based on the total nitrogen converted and 55% based on the hydrogen

  已经研究了在100至450°C的温度下，与二氧化硅负载的铂，钯和铑相比，过量CO中的NH 3和NO之间的反应。如之前对于H 2 / NO / CO混合物的相应反应所发现的，每种催化剂都会生成异氰酸（HNCO）。对于Pd / SiO 2，使用NH 3时的峰值产率为46％（基于转化的总氮）和55％（基于从NH 3吸收的氢），其余的氢转化为水。Pt / SiO 2上的反应需要更高的温度，效率更高，HNCO的最高产率（基于氮）为70％，基于氢为95％。几乎没有水作为产物与铂从H 2 O / NO / CO混合物生产HNCO的高活性有关，而铂的高活性又是由水煤气变换反应的活性驱动的。NH 3 / NO / CO混合物中的HNCO的峰值收率与Rh / SiO 2相比要低得多（基于氮为10％），并且与铂和钯催化剂的收率不同，该收率低于在H2CO处理过程中观察到的收率。 H 2  + NO + CO反应（30％）。在使用15
• Matrix infrared studies of the hydrogen cyanide + ozone and hydrogen cyanide + oxygen atom systems
  作者：Zofia. Mielke、Lester. Andrews

  DOI：10.1021/j100372a030

  日期：1990.5
• Selective catalytic reduction of NO2 with urea in nanocrystalline NaY zeolite
  作者：G LI、C JONES、V GRASSIAN、S LARSEN

  DOI：10.1016/j.jcat.2005.06.025

  日期：2005.9.10

  In this study, the selective catalytic reduction (SCR) of NO2 with urea in nanocrystalline NaY zeolite was investigated with in situ transmission Fourier transform infrared (FTIR) spectroscopy and solid-state nuclear magnetic resonance spectroscopy. At T = 473 K, the reaction rate for urea-SCR of NO2 in nanocrystalline NaY zeolite was significantly greater than that in commercial NaY zeolite with a larger crystal size. In addition, a dramatic decrease in the concentration of undesirable surface species, including biuret and cyanuric acid, was observed in nanocrystalline NaY compared with commercial NaY after urea-SCR of NO2 at T = 473 K. The increased reactivity for urea-SCR of NO2 was attributed to silanol groups and extra-framework aluminum species located on the external surface of nanocrystalline NaY Specifically, NO, storage as nitrate and nitrite on the internal zeolite surface was coupled to reactive deNO(x) sites on the external surface. Isotopic labeling combined with IR analysis suggest that N-N bond formation involved both an N-atom originating from NO2 and an N-atom originating from urea. This is the first clear example demonstrating that the increased external surface area (up to similar to 40% of total surface area) of nanocrystalline zeolites can be used as a reactive surface with unique active sites for catalysis. (c) 2005 Elsevier Inc. All rights reserved.