相关实验视频
Updated: Sep 23, 2025

10:37
Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
9.1K
一个符合空间的复杂性逐步增加:对比伦敦分散与-π相互作用
Vladimir Gorbachev1, Alexandra Tsybizova1, Larisa Miloglyadova1
1Laboratorium für Organische Chemie, ETH Zurich, Vladimir-Prelog-Weg 2, CH-8093 Zurich, Switzerland.
Journal of the American Chemical Society
|May 13, 2022
概括
伦敦分散力在大型有机分子中起到很小的作用. 它们与其他非对应相互作用的相互作用使结构预测复杂化,挑战了计算化学.
科学领域:
- 物理化学
- 计算化学
- 有机化学
背景情况:
- 伦敦分散是一种微弱的,短距离的分子间力量.
- 它对有机分子的稳定性和结构的贡献受到争议.
- 了解这些力量对于预测分子行为至关重要.
研究的目的:
- 评估伦敦分散在中等大有机分子中的重要性.
- 调查伦敦分散与其他非共价相互作用之间的相互作用.
- 评估分子结构的计算方法的预测准确性.
主要方法:
- 使用分子扭力平衡进行实验评估.
- 气相低温离子振动预分离 (CIVP) 光谱.
- 固态里埃变换红外光谱 (FT-IR) 和单晶X射线晶体学.
- 密度函数理论 (DFT) 计算与结构分析.
主要成果:
- 正如预期的那样,伦敦的分散提供了很小的吸引力.
- 伦敦分散与其他非对应相互作用的相互作用显著影响分子结构.
- 双相相互作用,如三甲基之间的相互作用,是温和的.
- 对于灵活的有机分子的结构预测比预期的不太可靠.
结论:
- 伦敦分散的作用是微妙的,
- 精确预测复杂的分子结构需要改进的计算模型.
- 实验和计算研究对于理解非共价相互作用至关重要.
相关概念视频
Crystal Field Theory - Octahedral Complexes
28.1K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
28.1K
Complexation Equilibria: Factors Influencing Stability of Complexes
496
In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...
496
Complexation Equilibria: The Chelate Effect
698
In complexation reactions, metal atoms or cations interact with ligands to form donor-acceptor adducts called metal complexes. Ligands that bind through one donor site are monodentate, ligands with two donor sites are bidentate, and those with more than two donor sites are polydentate ligands. For example, ethylene diamine is a bidentate ligand that binds through two nitrogen donor atoms, forming a five-membered ring. EDTA is a polydentate ligand that binds through four oxygen and two nitrogen...
698
Valence Bond Theory
9.7K
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...
9.7K
Stability of Substituted Cyclohexanes
13.2K
This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
13.2K
Crystal Field Theory - Tetrahedral and Square Planar Complexes
44.9K
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,...
44.9K

