Ni(13CO)4 | 17594-06-8

• 英文名称: Ni(13CO)4
• 英文别名: Ni(¹³CO)₄
• CAS: 17594-06-8
• 化学式: C₄NiO₄
• 分子量: 174.688
• InChiKey: AWDHUGLHGCVIEG-UXRWGIBNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  Ni(13CO)4 、 氧气 以 solid matrix 为溶剂， 生成 nickel diperoxide
  参考文献：
  名称：

  Photooxidation of Matrix-Isolated Nickel Tetracarbonyl in the Presence of Dioxygen

  摘要：

  UV Photolysis (lambda = ca. 254 nm) of Ni(CO)(4) molecules isolated in O-2-doped argon matrices at ca. 20 K has been monitored by reference to the IR spectra of the matrices. These spectra indicate that Ni(CO)(4) undergoes photooxidation to give four distinct nickel carbonyl intermediates A-D with the release of CO and CO2, ultimately to arrive at the final product (eta(2)-O-2)(2)Ni. The stoichiometry and likely structure of each intermediate A-D have been deduced by analysis of the number, energies, and relative intensities of its IR absorptions, with particular reference to the response to (CO)-C-13- and O-18-enrichment. Hence, the following identities have been inferred: A, Ni(CO)(3); B, (eta(2)-O2)Ni(CO)(2); C, (O-2)Ni(CO)(3); and D, O=Ni(CO)(2). The system exhibits some photoselectivity, and reversal of the reactions leading to A-D can be effected under the action of UV radiation with wavelengths near 313 nm or by annealing the deposit to ca. 30-35 K. A partial mechanism is proposed to account for the course of the matrix reactions.

  DOI：

  10.1021/ic00128a034
• 作为产物：
  描述：

  镍 、 C13取代的一氧化碳 以 solid matrix 为溶剂， 生成 Ni(13CO)4
  参考文献：
  名称：

  激光烧蚀的 Ni、Pd 和 Pt 原子与一氧化碳的反应：M(CO)n (n = 1−4)、M(CO)n- (n = 1−3) 的基质红外光谱和密度泛函计算, 和 M(CO)n+ (n = 1−2), (M = Ni, Pd, Pt)

  摘要：

  激光烧蚀的 Ni、Pd 和 Pt 原子已与 CO 分子反应，然后在 4 K 时在过量氖中缩合。除了中性金属羰基物质外，金属羰基阴离子 [M(CO)n- (n = 1−3) ] 和阳离子 [Ni(CO)n+ (n = 1-4)、Pd(CO)n+ (n = 1,2) 和 Pt(CO)n+ (n = 1-3)] 已经产生和鉴定。掺杂 CCl4 电子陷阱会增加阳离子并减少阴离子吸收，并确认离子种类的识别。从 DFT 计算中观察到的波段和频率与同位素频率比之间的极好一致性支持振动分配和这些金属羰基配合物的识别。

  DOI：

  10.1021/jp993646q

文献信息

• Activation of H ₂ and CO by Sulfur‐Rich Nickel Model Complexes for [NiFe] Hydrogenases and CO Dehydrogenases
  作者：Dieter Sellmann、Raju Prakash、Frank W. Heinemann

  DOI：10.1002/ejic.200300786

  日期：2004.5

  Reactions of the trinuclear complexes [Ni(RS3)]3 [HS32− = bis(2-mercaptophenyl)sulfide(2−) (1a) or siS32− = bis(2-mercapto-3-trimethylsilylphenyl)sulfide(2−) (1b)] with nucleophiles L (L = NHPnPr3, NHPCy3, NHSPh2, PnPr3) afforded the corresponding mononuclear complexes [Ni(L)(RS3)] [R = si = SiMe3; L = NHPnPr3 (2b); L = NHPCy3 (3a,b); L = NHSPh2 (4a,b); L = PnPr3 (5a)]. X-ray structural determinations

  三核配合物 [Ni(RS3)]3 [HS32− = 双 (2-巯基苯基) 硫化物 (2−) (1a) 或 siS32− = 双 (2-巯基-3-三甲基甲硅烷基苯基) 硫化物 (2−) ( 1b)] 与亲核试剂 L (L = NHPnPr3, NHPCy3, NHSPh2, PnPr3) 得到相应的单核配合物 [Ni(L)(RS3)] [R = si = SiMe3; L = NHPnPr3 (2b)；L = NHPCy3 (3a,b)；L = NHSPh2 (4a,b)；L = PnPr3 (5a)]。X 射线结构测定表明，2b、3a、3b、4a 和 5a 显示出四面体扭曲的平面 [Ni(L)(RS3)] 碎片。配合物 2b 通过分子间 N-H···N 氢键二聚化。与 2b 相比，配合物 3a 和 4a 在硫醇基团和 NH 质子之间表现出分子内氢键。配合物 2-4 具有弱酸性 NH 质子，并与
• Matrix Isolation FTIR Spectroscopic and Density Functional Theoretical Studies of the Nickel, Copper, and Silver Carbonyl Chlorides
  作者：Limin Shao、Luning Zhang、Mingfei Zhou、Qizong Qin

  DOI：10.1021/om000911h

  日期：2001.3.1

  The nickel, copper, and silver metal carbonyl chloride molecules have been prepared and isolated in solid argon by cocondensation of the species generated from 1064 nm laser ablation of metal chlorides with carbon monoxide in excess argon at 11 K. On the basis of isotopic substitution experiments and density functional theory frequency calculations, infrared absorptions at 2118.7, 2156.8, and 2184

  镍，铜和银的金属碳酰氯分子已经制备并通过在11 K下共冷凝1064 nm激光烧蚀金属氯化物与过量一氧化碳和过量的氩中产生的物质而在固体氩气中分离。根据密度函数理论频率计算，将2118.7、2156.8和2184.0 cm - 1处的红外吸收分配给Ni（CO）Cl，Cu（CO）Cl和Ag（CO）Cl分子的C-O拉伸振动。密度泛函计算预测M（CO）Cl（M = Ni，Cu，Ag）分子是线性的；相对于MC1 + CO的结合能估计分别为37.7、34.2和17.8kcal / mol。此外，还提供了有关M（CO）Cl 2，M（CO）的证据。2 Cl和M（CO）2 Cl 2（M = Ni，Cu）分子。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Ni: Org.Verb.1, 1.1.5.4, page 195 - 200
  作者：

  DOI：——

  日期：——
• Force Constants of Nickel Carbonyl from Vibrational Spectra of Isotopic Species
  作者：Llewellyn H. Jones、Robin S. McDowell、Maxwell Goldblatt

  DOI：10.1063/1.1669499

  日期：1968.3.15

  The infrared spectra of gaseous Ni(13CO)4 and Ni(C18O)4 and the infrared and Raman spectra of CCl4 solutions of these isotopic molecules were recorded. General quadratic valence force constants have been calculated from the frequencies of the normal species and the two isotopic species. The resulting force constant solution is similar to that obtained previously assuming a pi electron interaction potential function. These results put the force constants of metal carbonyls on a firmer basis.