分散能量稳定的和是易斯对
Benedikt Sieland1, Marcel Stahn2, Roland Schoch1
1Department of Chemistry, Paderborn University, Warburger Strasse 100, 33098, Paderborn, Germany.
Angewandte Chemie (International ed. in English)
|July 10, 2023
概括
研究人员研究了/的易斯对,以了解它们的结合. 他们发现,较大的群体增强了稳定性,从而改善了用于预测弱结对的热化学性质的计算方法.
科学领域:
- * 无机化学 无机化学
- * 计算化学 计算机化学
- * 物理化学 物理化学
背景情况:
- * 易斯对在化学结合和催化过程中至关重要.
- *了解它们的热化学特性对于预测反应性至关重要.
- * 现有的计算方法需要对弱交互系统进行改进.
研究的目的:
- * 系统地研究/路易斯对的同结构序列.
- * 确定控制它们的关联的热力学参数.
- * 提高计算方法的精度,以确定热化学性质.
主要方法:
- * 易斯对等结构序列的合成和表征.
- * 在可变温度下测量关联常数.
- * 量子化学方法的应用和改进.
主要成果:
- *路易斯对稳定与分散能量供体组的大小相关.
- * 易斯对的捐赠者和接受者属性保持一致.
- * 开发了用于计算热化学性质的增强工作流.
结论:
- *分散力在稳定易斯 adducts 中起着重要作用.
- *精细的计算工作流实现了高精度 (0.61.0 kcal mol-1) 的协会自由能量.
- * 这项工作为研究弱结路易斯对提供了更可靠的方法.
相关概念视频
Hybridization of Atomic Orbitals I
47.4K
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...
47.4K
VSEPR Theory and the Effect of Lone Pairs
42.5K
Effect of Lone Pairs of Electrons on Molecule Geometry
42.5K
Exceptions to the Octet Rule
28.5K
Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
28.5K
Molecular Geometry and Dipole Moments
13.1K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
13.1K
Van der Waals Interactions
64.1K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
64.1K
Molecular Orbital Theory II
19.4K
Molecular Orbital Energy Diagrams
19.4K


