单,二,三高贵气体 (He-Kr) 的价值电子控制与缺电子主组中心结合
Mathew Saumini1,2, Cherumuttathu H Suresh1,2,3
1Chemical Sciences and Technology Division, CSIR-National Institute for Interdisciplinary Science and Technology, Thiruvananthapuram 695019, India.
The journal of physical chemistry. A
|February 24, 2026
概括
贵族气体 (Ng) 与缺电子碎片相互作用,表现出从He到Kr加强的结合. 这项研究揭示了一个框架,解释了电子缺陷如何决定贵重气体协调,从而使多复合体成为可能.
科学领域:
- 计算化学的计算化学
- 无机化学 无机化学
- 量子化学 是一个量子化学.
背景情况:
- 贵族气体 (Ng) 传统上被认为是惰性的,因为它们具有完全的价值电子外.
- 最近的研究表明,贵气可以与高度电友分子形成稳定的复合体.
- 了解支配贵重气体相互作用的因素对于新的化学结合见解至关重要.
研究的目的:
- 系统地研究贵重气体与缺电子主组碎片的相互作用.
- 阐明控制贵气结合强度和多重性的电子因素.
- 开发一个统一的框架,用于高贵气体在电友环境中的协调.
主要方法:
- 使用了高级合集群计算 (CCSD 和 CCSD ((T)).
- 研究了一组具有不同电子缺陷 (2e,4e,6e) 的多样化的电友受体.
- 分析涉及自然键轨道 (NBO),QTAIM,SAPT和MESP描述符.
主要成果:
- 观察到贵重气体结合的不断演变,从弱极化 (He,Ne) 到共价类协调 (Kr).
- 贵族气体的结合强度和多重性是由受体的电友性和电子缺陷决定的.
- 六个电子中心结合一个Ng,四个电子中心结合两个Ng,两个电子中心结合三个Ng原子.
- 多种高贵气体复合体,包括三协调到BeF+,在缺乏电子的系统中显示出显著的稳定性.
结论:
- 一个统一的框架解释了基于受体电友性和价值电子数的贵重气体协调.
- 这项研究阐明了在高度电友化学模式下控制贵重气体结合的电子因素.
- 结果提供了关于新型贵重气体复合物的形成和稳定性的见解.
更多相关视频
06:44From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
69.7K
10:52Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
3.4K
相关概念视频
02:54Noble Gases
23.0K
The elements in group 18 are noble gases (helium, neon, argon, krypton, xenon, and radon). They earned the name “noble” because they were assumed to be nonreactive since they have filled valence shells. In 1962, Dr. Neil Bartlett at the University of British Columbia proved this assumption to be false.
23.0K
02:55Exceptions to the Octet Rule
38.1K
Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
38.1K
03:26Electron Configuration of Multielectron Atoms
65.6K
The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
65.6K
02:42Valence Bond Theory
11.4K
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...
11.4K
02:45Valence Bond Theory
50.7K
Overview of Valence Bond Theory
50.7K
02:46Electron Configurations
26.9K
Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
26.9K