最简单的平面四坐标碳:CLi3H
Chagan Dari1, Guang-Ren Na1, Li-Juan Cui1
1Institute of Atomic and Molecular Physics, Jilin University, Changchun 130023, China.
The Journal of chemical physics
|January 9, 2026
概括
研究人员在CLi3H+中发现了第一个平面四坐标碳 (ptC). 这种独特的结构,通过直接的碳联体相互作用稳定,在集群化学中代表了一个新的结合动机.
科学领域:
- 量子化学 是一个量子化学.
- 计算化学的计算化学
- 集群科学 集群科学 集群科学
背景情况:
- 平面超协调原子是罕见的和有趣的.
- 之前的例子缺乏明确的电子稳定机制.
研究的目的:
- 报告第一个平面四坐标碳 (ptC) 的实例.
- 阐明这种新型结构的电子稳定机制.
主要方法:
- 计算建模和电子结构计算.
- 潜在能量的表面扫描以确定全球最小值.
主要成果:
- 确定了具有 ptC 的 CLi3H+ 的稳定 C2v 结构.
- 该 ptC 与一个原子和三个原子结合.
- 稳定性仅仅是由于直接的碳-连接体相互作用,而不是连接体-连接体结合.
结论:
- CLi3H+代表了已知最小的缺电子平面高坐标物种.
- 这一发现揭示了集群化学中的新型结合模式.
- ptC (2s22pσ12pπ22pπ'1) 的独特电子配置是其稳定性的关键.
相关概念视频
Radicals: Electronic Structure and Geometry
4.9K
This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
4.9K
Predicting Molecular Geometry
44.7K
VSEPR Theory for Determination of Electron Pair Geometries
44.7K
Crystal Field Theory - Tetrahedral and Square Planar Complexes
48.1K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
48.1K
Chair Conformation of Cyclohexane
17.9K
The chair conformation is the most stable form of cyclohexane due to the absence of angle and torsional strain. The absence of angle strain is a result of cyclohexane’s bond angle being very close to the ideal tetrahedral bond angle of 109.5° in its chair conformer. Similarly, the torsional strain is also absent owing to the perfectly staggered arrangement of bonds.
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this...
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this...
17.9K
Conformations of Cyclohexane
15.1K
Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...
15.1K
VSEPR Theory and the Basic Shapes
82.9K
Overview of VSEPR Theory
82.9K


