与非协调的12组原子的结合
Akhtam Amonov1, Steve Scheiner2
1Department of Optics and Spectroscopy, Institute of Engineering Physics Samarkand State University, Univer sity blv. 15, Samarkand 140104, Uzbekistan.
The journal of physical chemistry. A
|September 28, 2024
概括
密度函数理论 (DFT) 的计算显示, (Zn) 与N基形成的键比 (Hg) 更强. 键强度随着取电子的替代物和基核友性而增加,显示出共价-非共价连续.
科学领域:
- 无机化学 无机化学 有机化学
- 计算化学计算化学
- 量子化学 是一个量子化学.
背景情况:
- 金属-联体相互作用是化学的基础.
- 了解易斯酸 adducts 对于预测化学行为至关重要.
- 主体组和过渡金属化合物的电子和结构性质具有显著的兴趣.
研究的目的:
- 研究线性MR2易斯酸 (M=Hg, Zn; R=CCH, CN, NO2) 和N基 (NCH, NH3, NMe3) 之间的相互作用.
- 量化影响这些金属结合体键的强度和性质的因素.
- 探索这些具有多个N基的易斯酸的协调行为.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 该研究系统地改变了金属中心 (Hg, Zn),R替代物 (CCH, CN, NO2) 和N基 (NCH, NH3, NMe3).
- 结合能和结构参数 (例如,N-M-N角) 被计算和分析.
主要成果:
- 与 (Hg) 相比, (Zn) 始终与N基形成更强的键.
- 键强度随着R替代物的取电子性和N基的核友性而增加.
- 结合强度在3.4至43.9千卡/mol之间.
- 易斯酸可以与多达四个N基协调,其键特性跨越非共价到共价光谱.
结论:
- 易斯酸-N基相互作用的强度可以通过易斯酸和基的电子性质来调整.
- 协调数和键性质受到替代效应和基核友性的影响.
- 这些发现有助于更深入地了解金属结合体系统中的化学键和反应性.
相关概念视频
02:48Ionic Bonding and Electron Transfer
41.3K
Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
41.3K
02:42Valence Bond Theory
8.5K
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...
8.5K
02:36Lewis Symbols and the Octet Rule
63.0K
Chemical bonds are complex interactions between two or more atoms or ions, which reduce the potential energy of the molecule. Gilbert N. Lewis developed a model called the Lewis model that simplified the depiction of chemical bond formation and provided straightforward explanations for the chemical bonds seen in most common compounds.
63.0K
02:54Coordination Compounds and Nomenclature
21.2K
In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...
21.2K
02:46Covalent Bonding and Lewis Structures
48.9K
Compared to ionic bonds, which results from the transfer of electrons between metallic and nonmetallic atoms, covalent bonds result from the mutual attraction of atoms for a “shared” pair of electrons.
48.9K
03:51Molecular Orbital Theory II
19.0K
Molecular Orbital Energy Diagrams
19.0K