强结合的多核阳离子,包括化和化构建块
Iwona Anusiewicz1, Piotr Skurski1,2,3
1Laboratory of Quantum Chemistry, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland.
Inorganic chemistry
|October 2, 2023
概括
这项研究研究了多核化离子的稳定性. 具有桥梁原子的紧结构比链状结构更稳定,稳定性随着化单位的增加而增加.
科学领域:
- 无机化学 无机化学
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 多核离子在各种化学系统中至关重要.
- 了解化物集群的稳定性对于材料设计很重要.
研究的目的:
- 为了研究多核化离子的稳定性和异构结构.
- 为了确定这些离子的首选结构图案和电子特性.
主要方法:
- 使用了ab initio和密度函数理论 (DFT) 电子结构方法.
- 灵活的基础集被用于准确的计算.
- 对各种离子大小的基态潜在能量表面进行了探索.
主要成果:
- 确定了 (Sc2F7), (Sc3F10) 和 (Sc4F13) - 离子中最稳定的异构体.
- 紧的结构有众多的Sc-F-Sc桥梁是喜欢链状结构.
- 垂直电子脱离能量很高 (10.8512.29 eV),并且随着ScF3单位的数量增加而增加.
结论:
- 紧的桥梁结构在热力学上对多核化阳离子更稳定.
- 电子稳定性,以高电子脱离能表示,随着集群大小的增加而增加.
- 这些发现提供了对化集群的基本性质的洞察.
相关概念视频
02:42Ionic Crystal Structures
14.4K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.4K
02:42Valence Bond Theory
8.6K
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...
8.6K
02:48Ionic Bonding and Electron Transfer
41.7K
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.
41.7K
03:07Electron Affinity
35.6K
The electron affinity (EA) is the energy change for adding an electron to a gaseous atom to form an anion (negative ion).
35.6K
03:35Hybridization of Atomic Orbitals II
32.4K
sp3d and sp3d 2 Hybridization
32.4K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
42.8K
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,...
42.8K