将Chevrel类型的超原子扩展到家族
Ziyao Yang1, Ning Du1, Hongshan Chen1
1College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China. chenhs@nwnu.edu.cn.
Physical chemistry chemical physics : PCCP
|November 4, 2024
概括
研究人员探索了在Chevrel型超原子中用pnicogens替换calcogens. 理论计算显示[M6Q8(CN) 6]2-集群,与Q=P,As,Sb,表现出稳定的电子外和增强的稳定性.
科学领域:
- 材料科学 材料科学 材料科学
- 无机化学 无机化学 有机化学
- 计算化学计算化学
背景情况:
- 雪佛兰类型的超原子是M6E8L6集群,其中M是过渡金属,E是素 (S,Se,Te).
- 这些集群以其通过连接体置换的调节性质而闻名.
- 在这些结构中用pnicogens (P,As,Sb) 替代 chalcogens 之前没有研究过.
研究的目的:
- 在Chevrel类型的超原子中研究用pnicogens取代 chalcogens的可行性.
- 探索新型M6Q8L6星团的结构,电子和稳定性质.
主要方法:
- 理论计算被用来建模和分析潜在的M6Q8L6结构.
- 进行了电子结构分析,以了解粘合和稳定性.
- 进行了M-M和M-Q/M-S相互作用的比较.
主要成果:
- 理论模型预测了各种过渡金属 (M = Co, Rh, Ir, Ni, Pd, Pt) 的[M6Q8(CN) 6]2-集群 (Q = P, As, Sb) 的形成.
- 这些新型星团表现出封闭的电子外,表明了显著的稳定性.
- 电子结构分析显示,金属与金属和金属与素/金属与硫相互作用之间存在很强的相似之处.
结论:
- 在Chevrel类型的超原子中,用pnicogens取代 chalcogens 在理论上是可能的.
- 由此产生的基于pnicogen的集群显示出有前途的电子和稳定性特征.
- 这为设计和合成基于雪佛兰型结构的新功能材料开辟了新的途径.
相关概念视频
Exceptions to the Octet Rule
27.7K
Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
27.7K
Structures of Carboxylic Acid Derivatives
2.4K
Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
2.4K
Chirality at Nitrogen, Phosphorus, and Sulfur
5.7K
Chirality is most prevalent in carbon-based tetrahedral compounds, but this important facet of molecular symmetry extends to sp3-hybridized nitrogen, phosphorus and sulfur centers, including trivalent molecules with lone pairs. Here, the lone pair behaves as a functional group in addition to the other three substituents to form an analogous tetrahedral center that can be chiral.
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
5.7K
Structure of Amines
2.5K
The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’...
2.5K
Lewis Structures of Molecular Compounds and Polyatomic Ions
34.5K
To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:
34.5K
Hybridization of Atomic Orbitals I
46.6K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
46.6K


