协同性是否随着协调号码的增加而下降?
Alexey O Shorikov1,2,3, Dmitry M Korotin1,2, Vladimir I Anisimov1,2,3
1M.N. Mikheev Institute of Metal Physics of Ural Branch of the Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg 620108, Russia.
The Journal of chemical physics
|September 15, 2025
概括
与普遍认为的相反,化学键共价度的程度不是由协调号决定的. 原子性质和固态几何学,而不是协调性,主要控制着像ZnO,CO2和NaCl这样的材料中键的离子性和共价性.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算化学计算化学
背景情况:
- 传统的化学理论表明,随着协调数的增加,债券共价性就会下降.
- 相反,预计键的离子性会随着协调数增加而增加.
- 这种关系在化学结合原理中被广泛接受.
研究的目的:
- 研究协调数与化学键中的协同性和离子性程度之间的关系.
- 挑战传统的理解如何协调数影响化学结合.
- 探索支配债券特征的其他因素.
主要方法:
- 利用巴德尔电荷分析量化原子电荷.
- 开发并应用了基于万尼尔函数的原子电荷的新定义.
- 检查了氧化物 (ZnO) 在石和岩盐阶段,二氧化碳 (CO2) 在不同的阶段,和化 (NaCl).
主要成果:
- 观察到协调号不总是与ZnO相中的离子度相关.
- 发现,在CO2的更高协调阶段,共вален性略有增加.
- 证明ZnO中的键离子性在不同的协调数中几乎保持一致.
结论:
- 协同度和离子度的程度主要取决于原子的化学性质和它们的石化比率.
- 坐标号不是影响共价度或离子度的主导因素.
- 修订了对材料化学结合原理的基本理解.
相关概念视频
Coordination Number and Geometry
18.9K
For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
18.9K
Coordination Compounds and Nomenclature
26.3K
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...
26.3K
Valence Bond Theory
11.2K
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...
11.2K
Valence Bond Theory
49.8K
Overview of Valence Bond Theory
49.8K
Lattice Centering and Coordination Number
11.4K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
Types of Unit Cells
Imagine taking a large number of identical...
11.4K
Metal-Ligand Bonds
24.0K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
24.0K


