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相关概念视频

Valence Bond Theory02:45

Valence Bond Theory

Overview of Valence Bond Theory
Structural Isomerism02:34

Structural Isomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can be...
Valence Bond Theory02:42

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
Chemical Bonds02:40

Chemical Bonds


Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons from...
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
¹³C NMR: ¹H–¹³C Decoupling01:04

¹³C NMR: ¹H–¹³C Decoupling

The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...

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A Simple and Efficient Protocol for the Catalytic Insertion Polymerization of Functional Norbornenes
09:08

A Simple and Efficient Protocol for the Catalytic Insertion Polymerization of Functional Norbornenes

Published on: February 27, 2017

双核环乙烯基碳酸:与双核铁碳酸的比较

Hongyan Wang1, Yaoming Xie, R Bruce King

  • 1Atomic and Molecular Physics Institute, Sichuan University, Chengdu 610065, PR China.

Journal of the American Chemical Society
|August 18, 2005
PubMed
概括

密度函数理论研究了双核碳基,Cp2Co2(CO) n.计算结果揭示了异构体之间的能量相似性,并提供了对金属-金属结合的见解,有助于未来对有机金属化学的研究.

科学领域:

  • 有机金属化学 有机金属化学
  • 计算化学计算化学
  • 密度功能理论应用 密度功能理论应用

背景情况:

  • 双核碳化合物,Cp2Co2(CO) n (n=3,2,1),在有机金属化学中非常重要.
  • 了解它们的结构和能量特性对于预测反应性和反应途径至关重要.
  • 与孤立的铁碳基复合物 (Fe2(CO) 6+n) 进行比较,可以更广泛地了解金属与金属的结合.

研究的目的:

  • 通过计算来研究双核环二甲碳基 (Cp2Co2(CO) n) 的结构和相对能量.
  • 为了比较碳酸与类似的铁碳酸的结合特性.
  • 为了探索碳酸集群热解中的潜在中间体.

主要方法:

  • 使用密度函数理论 (DFT) 的计算.
  • 在电子结构计算中使用了B3LYP和BP86函数.
  • 确定了优化的几何结构和各种异构体的相对能量.

主要成果:

  • 对于Cp2Co2(CO) 3,单桥和三桥同体表现出相似的能量,这取决于所选择的DFT功能.
  • 对于Cp2Co2 (CO) 2和Cp2Co2 (CO),具有多个桥梁碳基和更强的金属-金属键 (分别是双键和三键) 的同轴异构体比垂直异构体稳定得多.

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  • 在Cp2Co2(CO) n复合体中,金属-金属键的长度通常比同类Fe2(CO) 6+n复合体短.

    • 结论:

    • Cp2Co2 ((CO) 2) 和Cp2Co2 ((CO) 2) 的同轴异构体是最稳定的配置.
    • 同轴Cp2Co2(mu-CO) 异构体可以作为 (eta5-C5H5) 3Co3(mu-CO) 3.3的热解中的中间体.
    • DFT计算提供了有价值的数据,以了解碳类集群中的结构-能量关系和结合.