(N,N-~2~H_2_)氨 | 13780-28-4

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 均质其他非金属化合物
• 中文名称: (N,N-~2~H_2_)氨
• 英文名称: ammonia-d2
• 英文别名: ammonia；doubly deuterated ammonia
• CAS: 13780-28-4
• 化学式: H₃N
• 分子量: 19.0146
• InChiKey: QGZKDVFQNNGYKY-ZSJDYOACSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  1
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  lithium 、 (N,N-~2~H_2_)氨 以 gaseous matrix 为溶剂， 生成
  参考文献：
  名称：

  固体氩气中锂氨和钾氨络合物的红外光谱研究

  摘要：

  固态氩中氨和Li或K原子的冷凝导致自发形成许多分为三类的产物。第一组是由单核物种M（NH构成3）ñ主要呈现强烈强度增强ν 1（A 1拉伸）和ν 2（A 1弯曲）氨的模式。对于M = Li和n = 1、6 Li / 7 Li和H / D，同位素取代可以完全确认光谱并进行力场计算。用于增加值Ñ中，ν的频率降低1该模式表明与1：1络合物中的电子转移相反，即从M向氨分子转移，这对应于碱金属原子在液态氨中的稀溶液所描述的情况。第二组包括物种几个金属原子和一个氨分子，其中ν 1模式也红了相对于移动到其位置在1：1的复合物。由于预期电子传输的趋势与1：1情况（从氨向金属簇）相同，因此可以得出这样的结论：从M到氨（1：n种）或从氨对M（m：1种情况）引起相同的振动扰动。最后，在两个掺杂剂浓度高，所述光谱变化，主要是在ν特征在于谱带增宽1和ν 2个的光谱区域，不容易解释。

  DOI：

  10.1016/0301-0104(90)90016-3
• 作为产物：
  描述：

  水 、 氨-d3 生成 (N,N-~2~H_2_)氨
  参考文献：
  名称：

  High resolution rotation–inversion spectroscopy on doubly deuterated ammonia, ND2H, up to 2.6THz

  摘要：

  Frequency multiplication of phase locked, high power backward wave oscillators (BWO) permitted to record high accuracy spectra of ND2H up to frequencies of 2.6 THz. Novel superlattice (SL) devices were used as key-element to generate higher order harmonics for the first time in spectroscopic applications. In total, 240 measured ground state transitions of the pure rotation and inversion-rotation spectra of ND2H were measured with accuracies of several kilohertz in the frequency region between 0.08 and 2.58 THz. Energy levels up to quantum numbers J=18 and K-a=9 have been accessed. A greatly extended experimental dataset was obtained with significantly improved accuracies. Two sets of molecular parameters have been determined from which predictions can be generated that can be regarded as a reliable basis for future astronomical high resolution observations throughout the microwave to terahertz regions. These predictions are available in the Cologne database for molecular spectroscopy (www.cdms.de). (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.03.035

文献信息

• Bond-selective photodissociation of partially deuterated ammonia molecules: Photodissociations of vibrationally excited NHD2 in the 5νNH state and NH2D in the 5νND state
  作者：Hiroshi Akagi、Keiichi Yokoyama、Atsushi Yokoyama

  DOI：10.1063/1.1645512

  日期：2004.3.8

  overtone state of the NH stretching mode (5nu(NH)) and NH(2)D excited to that of the ND stretching mode (5nu(ND)) has been investigated by using a crossed laser and molecular beams method. Branching ratio between the NH and ND bond dissociations has been determined by utilizing a (2+1) resonance enhanced multiphoton ionization scheme of H and D atoms. For the photolysis of NHD(2) in the 5nu(NH) state, the

  NHD（2）激发到NH拉伸模式（5nu（NH））的第四泛音态和NH（2）D激发到ND拉伸模式（5nu（ND））的第四泛音态的紫外光解离已经通过使用交叉激光和分子束法。NH和ND键解离之间的支化比已通过利用H和D原子的（2 + 1）共振增强多光子电离方案确定。对于处于5nu（NH）状态的NHD（2）的光解，每个键的NH解离截面是ND解离截面的5.1 +/- 1.4倍。另一方面，对于5nu（ND）状态的NH（2）D的光解，每个键的NH离解截面与ND离解截面的比值降低至0.68 +/- 0.16。与振动未激发的NH（2）D和NHD（2）的光解的分支比相比，本研究结果表明，NH拉伸模式的激发增强了NH与ca的离解。NH / ND支化比大两倍，而ND拉伸模式的激发导致ND与ca优先解离。ND / NH支化比是振动基态的3-4倍。从波包的能量学和动力学方面讨论了键选择增强的机理。ND / NH支化比是
• The Four Isotopomer Reactions of NH(<i>a</i>) and ND(<i>a</i>) with NH₃(<i>X̃</i>) and ND₃(<i>X̃</i>)
  作者：L. Adam、W. Hack、Matthias Olzmann

  DOI：10.1524/zpch.218.4.439.29201

  日期：2004.4.1

  The reactions

  NH(a) + NH₃(X̃) → products (1)

  ND(a) + NH₃(X̃) → products (2)

  NH(a) + ND₃(X̃) → products (3)

  ND(a) + ND₃(X̃) → products (4)

  were studied in a quasi-static reaction cell at room temperature and pressures of 10 and 20mbar with He as the main carrier gas. The electronically excited reactants NH(a) and ND(a) were generated by laser-flash photolysis of HN₃ and DN₃, respectively, at λ = 308nm and detected by laser-induced fluorescence (LIF). Also the ground state species NH(X) and ND(X) as products were detected by LIF.

  From the measured concentration-time profiles of NH(a) and ND(a) under pseudo-first order conditions, the following rate constants were obtained:

  NH(a) + NH₃(X̃) → products (1)

  ND(a) + NH₃(X̃) → products (2)

  NH(a) + ND₃(X̃) → products (3)

  ND(a) + ND₃(X̃) → products (4)

  k ₁ = (9.1 ± 0.9) × 10¹³ cm³mol⁻¹s⁻¹

  k ₂ = (9.6 ± 1.0) × 10¹³ cm³mol⁻¹s⁻¹

  k ₃ = (8.0 ± 1.0) × 10¹³ cm³mol⁻¹s⁻¹

  k ₄ = (7.2 ± 0.8) × 10¹³ cm³mol⁻¹s⁻¹.

  The major products are the corresponding NH _i D_{2 − i} (X̃) radicals (i = 0, 1, 2), whereas quenching processes such as NH(a) + ND₃ → NH(X) + ND₃ are of minor importance (1%). The isotope exchange NH(a) + ND₃ → ND(X) + NHD₂ is negligible, and the corresponding channel on the singlet surface NH(a) + ND₃(X ^~) → ND(a) + NHD₂(X̃) contributes with 1% to the overall NH(a) depletion in that reaction. The experimental findings are discussed in terms of a chemical activation mechanism by means of statistical rate theory.

  摘要：在室温和10到20mbar的压力下，在He作为主要载气体的条件下，通过激光闪光光解HN3和DN3生成电子激发态反应物NH(a)和ND(a)，并通过激光诱导荧光(LIF)进行检测。同时，通过LIF检测到了NH(X)和ND(X)作为产物的基态物种。 通过伪一级条件下测量的NH(a)和ND(a)浓度-时间曲线，得到了以下速率常数： k1 = (9.1 ± 0.9) × 10^13 cm^3mol^-1s^-1 k2 = (9.6 ± 1.0) × 10^13 cm^3mol^-1s^-1 k3 = (8.0 ± 1.0) × 10^13 cm^3mol^-1s^-1 k4 = (7.2 ± 0.8) × 10^13 cm^3mol^-1s^-1. 主要产物是相应的NH_iD_2−_i(X̃)自由基(i = 0, 1, 2)，而NH(a) + ND3 → NH(X) + ND3等猝灭过程的重要性较小(1%)。同位素交换NH(a) + ND3 → ND(X) + NHD2可以忽略不计，而在单线态表面NH(a) + ND3(X̃) → ND(a) + NHD2(X̃)通道对整体NH(a)耗尽的贡献为1%。实验结果通过统计速率理论讨论了化学活化机制。
• Steady-state isotopic transient-kinetic analysis of iron-catalyzed ammonia synthesis
  作者：J NWALOR

  DOI：10.1016/0021-9517(89)90225-x

  日期：1989.5

  Steady-state isotopic transient-kinetic analysis of ammonia synthesis catalysis has been conducted over a commercial Fe catalyst (Haldor Topsøe KMIR) permitting, for the first time, direct determinations of coverages in reactive intermediates of the working catalyst surface and assessments of the reaction mechanism and surface heterogeneity at steady-state reaction conditions. The reaction was studied

  氨合成催化的稳态同位素瞬态动力学分析已在商用铁催化剂（HaldorTopsøeKMIR）上进行，这首次允许直接确定工作催化剂表面反应性中间体的覆盖率并评估反应机理。和稳态反应条件下的表面异质性。将反应物的温度范围内623-773ķ了研究，在204或513千帕的总压力，以及用于ħ 2 / N 2在不存在H比3.化学吸附二氮的2还通过瞬态动力学技术在773 K下测量。结果表明，* N是最丰富的反应中间体。如所预期的，可以推断出在动力学上重要的反应步骤存在于反应路径上，随后是氮气。氢似乎增强了该步骤，该步骤似乎涉及二氮离解。观察到工作表面相对于合成反应是异质的。在204 kPa和623和673 K的温度下的稳态同位素瞬态曲线表明，一个主要的含氮表面中间体库。在723和773 K处，可能是由于先前休眠或饱和位点的活化或本体相氮物质的可能贡献，导致了第二个反应性较低的中间体库的形成。N-中间体的两个
• Characterization of dynamical product-state distributions by spectral extended cross-correlation: Vibrational dynamics in the photofragmentation of NH2D and ND2H
  作者：Jonathan P. Reid、Richard A. Loomis、Stephen R. Leone

  DOI：10.1063/1.480902

  日期：2000.2.15

  The spectral cross-correlation method [Jacobson et al., J. Chem. Phys. 107, 8349 (1997)], developed for the identification and extraction of spectroscopic patterns, is extended to the analysis of product-state dynamical data from photofragmentation. Fragment product state vibrational distributions for the photodissociation of ammonia and deuterated ammonia species are extracted. Since chemical isolation

  光谱互相关法 [Jacobson et al., J. Chem. 物理。107, 8349 (1997)]，为识别和提取光谱模式而开发，扩展到分析来自光碎裂的产物状态动态数据。提取了氨和氘化氨物质光解的碎片产物状态振动分布。由于禁止对混合同位素母体分子进行化学分离，因此在 193.3 nm 处同时研究了所有四种母体（NH3、NH2D、ND2H 和 ND3）的光解动力学。NH2(A 2A1)、ND2(A 2A1) 和 NHD(A 2A1) 片段的电子发射光谱通过时间分辨傅里叶变换红外光谱记录。通过互相关方法提取来自每个亲本物种的光解产物的光谱特征。推导出该形式以将谱互相关方法扩展到动态反应产物状态信息。CR的应用...
• Bimolecular radical scavenging processes for laser isotope separation: NH2D + O2
  作者：C.T. Lin

  DOI：10.1016/0009-2614(86)80294-9

  日期：1986.6

  multiphoton photooxidation of NH2D in NH3 mixtures was observed to produce exclusively HDO, suggesting a single step deuterium separation efficiency of [D2O]/([D20]+[H2O]) ⩾ 50% which is significantly higher than that of the theoretical value, 33%. The results are explained by the large rate differences in the radical scavenging steps, i.e. k(D+O2) = 2.2 × 109M−1 s−1, k(NH2+O2) ⩽ 5 × 106 M−1 s−1 and k(NH2+NH2)=1

  观察到NH 3 D混合物中NH 2 D的红外多光子光氧化仅产生HDO，表明一步分离氘的效率为[D 2 O] /（[D 2 0] + [H 2 O]）⩾50％，这是明显高于理论值的33％。结果由大速率的差异在自由基清除步骤所解释的，即ķ（d + O 2）= 2.2×10 9中号-1小号-1，ķ（NH 2 + O 2）⩽5×10 6中号- 1 s -1和k（NH 2 + NH 2）＝ 1.6×10 10 M -1 s -1。用钛固体粉末作为催化剂，我们观察到HDO的形成产率比不使用催化剂的HDO形成产率高至少三到四倍。