beryllium dideuteride | 74392-26-0

• 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
• 英文名称: beryllium dideuteride
• 英文别名: beryllium deuteride
• CAS: 74392-26-0
• 化学式: BeH₂
• 分子量: 13.0122
• InChiKey: RWASOQSEFLDYLC-IMSGLENWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.92
• 重原子数：
  1.0
• 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：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  beryllium 生成 beryllium dideuteride
  参考文献：
  名称：

  LAKNER J. F., AICHE JOURNAL, 33,(1987) N 5, 876-879

  摘要：

  DOI：

文献信息

• Reactions of Laser-Ablated Beryllium Atoms with Hydrogen Cyanide in Excess Argon. FTIR Spectra and Quantum Chemical Calculations on BeCN, BeNC, HBeCN, and HBeNC
  作者：Dominick V. Lanzisera、Lester Andrews

  DOI：10.1021/ja970740g

  日期：1997.7.1

  Laser-ablated beryllium atoms have been reacted with hydrogen cyanide (H12CN, H13CN, and D12CN) during condensation in excess argon at 6−7 K. In the matrix infrared spectrum, the major products observed are BeNC, BeCN, HBeNC, and HBeCN. Consistent with typical beryllium bonding, these new beryllium species are linear molecules. Density functional theory calculations on these products with the BP86

  激光烧蚀的铍原子在 6-7 K 的过量氩气缩合过程中与氰化氢（H12CN、H13CN 和 D12CN）发生反应。在基质红外光谱中，观察到的主要产物是 BeNC、BeCN、HBeNC 和 HBeCN。与典型的铍键一致，这些新的铍物种是线性分子。对这些具有 BP86 泛函和 6-311G* 基组的产品的密度泛函理论计算非常好地预测了振动频率，即使对于 HBeCN，其中几乎等能的 Be-H 和 C⋮N 拉伸模式之间的混合会导致光谱中的严重并发症。尽管 B3LYP 和 MP2 计算比 BP86 方法更复杂，但它们几乎不能预测这些产品的振动频率。
• Infrared emission spectra of BeH2 and BeD2
  作者：A. Shayesteh、K. Tereszchuk、P. F. Bernath、R. Colin

  DOI：10.1063/1.1539850

  日期：2003.2.22

  High resolution infrared emission spectra of beryllium dihydride and dideuteride have been recorded with a Fourier transform spectrometer. The molecules were generated in a discharge-furnace source, at 1500 °C and 333 mA discharge current, with beryllium metal and a mixture of helium and hydrogen or deuterium gases. The antisymmetric stretching modes (ν3) of BeH2 and BeD2, as well as several hot bands

  已经用傅里叶变换光谱仪记录了二氢化铍和双氘化物的高分辨率红外发射光谱。这些分子是在放电炉源中产生的，在 1500 °C 和 333 mA 放电电流下，使用铍金属以及氦气和氢气或氘气的混合物。对 BeH2 和 BeD2 的反对称伸缩模式 (ν3) 以及涉及 ν1、ν2 和 ν3 的几个热带进行了旋转分析并确定了光谱常数。 的平衡旋转常数 (Be) 为 4.753 66(2) cm-1， 的平衡键距离 (Re) 为 1.326 407(3) A。
• One-Dimensional BeH₂ Polymers:  Infrared Spectra and Theoretical Calculations
  作者：Xuefeng Wang、Lester Andrews

  DOI：10.1021/ic048464b

  日期：2005.2.1

  neon to form BeH2 and (BeH2)2, which are identified through isotopic substitution and DFT calculations. Unreacted Be atoms isolated in solid neon or hydrogen are excited to the 1P0 state and react further with H2 to enhance the BeH2 and (BeH2)2 concentrations and produce (BeH2)n polymers. The series of strong infrared-active parallel Be-H-Be bridge-bond stretching modes observed for (BeH2)n polymers

  激光烧蚀的铍原子在过量的氢气和氖气中共冷凝时与H2反应生成BeH2和（ ）2，可通过同位素取代和DFT计算确定。在固体氖或氢中分离出的未反应的Be原子被激发到1P0态，并与H2进一步反应以提高 和（ ）2的浓度并生成（ ）n聚合物。对（ ）n聚合物观察到的一系列强烈的红外活性平行Be-H-Be桥键拉伸模式表明是一维结构，这一结论得到DFT计算的支持。每 单元的计算聚合能为约33kcal / mol。
• Reactions of beryllium atoms with hydrogen. Matrix infrared spectra of novel product molecules
  作者：Thomas J. Tague、Lester Andrews

  DOI：10.1021/ja00078a057

  日期：1993.12

  Beryllium atoms formed by pulsed laser ablation have been codeposited with gaseous mixtures of hydrogen diluted in argon (concentrations varied from 25:1 to 100:1) onto a substrate at 10 K. Infrared spectroscopy on the reaction mixture identified six novel product molecules-BeH, BeH2, BeBeH, HBeBH, HBeHBeH, and HBe(H)2-BeH. Assignments of infrared absorption bands were made on the basis of broad-band photolysis and annealing behavior, isotopic substitutions, and ab initio calculations performed at the MBPT(2) level. The major products initially are BeH (1970.0 cm-1) and the previously unobserved BeH2 molecule (upsilon3 = 2159.1 cm-1, upsilon2 = 697.9 cm-1) with formation of the three dimers HBeBeH, HBeHBeH, and HBe(H)2BeH at the expense of the initial reaction products upon annealing of the matrix to 30 K. The former dimer involves a stable Be-Be bond, and the latter dimers incorporate bridging hydrogen atoms. The new Be2H molecule (2013.7, 540.0 cm-1) is a minor product in these experiments, which exhibits a stronger Be-Be bond than Be2.