nickel dicarbonyl | 33637-77-3

• 英文名称: nickel dicarbonyl
• CAS: 33637-77-3
• 化学式: C₂NiO₂
• 分子量: 114.711
• InChiKey: FENJYAVERGTSSS-UHFFFAOYSA-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：

  nickel dicarbonyl 、 Bis(o-carboxyphenylaminomethyl)phenylphosphine 生成 di-P,P'-(bis(o-carboxyphenylaminomethyl)phenylphosphine)dicarbonylnickel(0)
  参考文献：
  名称：

  Georgiev, I. O.; Karasik, A. A.; Nikonov, G. N., Phosphorus, Sulfur and Silicon and the Related Elements

  摘要：

  DOI：
• 作为产物：
  描述：

  一氧化碳 、 镍 以 solid matrix 为溶剂， 生成 nickel dicarbonyl
  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

• 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。
• State resolved photofragmentation of Ni(CO)₄ at 193, 248, and 308 nm: A detailed study of the photodissociation dynamics
  作者：F. J. Schlenker、F. Bouchard、I. M. Waller、J. W. Hepburn

  DOI：10.1063/1.459434

  日期：1990.11.15

  The vibrational, rotational, and translational energy distributions for the CO photofragments from the 193, 248, and 308 nm photolysis of Ni(CO)4 in a supersonic molecular beam have been determined by vacuum ultraviolet laser-induced fluorescence. The measured product energy distributions appeared to be statistical, with equilibrium between the degrees of freedom investigated. The distributions were significantly colder than those calculated with a microcanonical statistical model using published bond energies. To model the measured distributions, it was necessary to postulate that the unsaturated nickel carbonyl products are formed in a stable electronically excited state. By using an excited state energy consistent with published fluorescence experiments, excellent agreement was obtained between the measured distributions and those calculated using a microcanonical statistical model. These results indicate that for 193 nm photolysis, essentially all of the Ni(CO)n products are electronically excited, with about 2.8 eV of electronic excitation. The Ni(CO)n products from 248 nm photolysis are formed in both the ground and excited states, with a 3:1 branching ratio. The data taken at 308 nm also indicate the presence of both channels, with the excited state channel still important. These results are consistent with predictions of earlier ab initio work, although the detailed mechanism is somewhat different. This earlier work is discussed in light of the present results.