Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.6K
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...
26.6K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

42.7K
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,...
42.7K
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

20.8K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
20.8K
Complexation Equilibria: The Chelate Effect01:19

Complexation Equilibria: The Chelate Effect

520
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...
520
Complexation Equilibria: Overview01:23

Complexation Equilibria: Overview

702
Complexation reactions take place when dative or coordinate covalent bonds form between metal ions and ligands. The compounds formed in these reactions are called coordination compounds. The number of bonds formed between the metal ion and the ligands is called its coordination number. Generally, most metal ions in an aqueous solution are solvated by water molecules and thus exist as aqua complexes.
The equilibrium constant of the complexation reaction is represented as the formation constant...
702
Valence Bond Theory02:42

Valence 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

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Ultrasound-responsive liposomes: A mechanistic framework to decode the effects of acoustic parameters.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

Grand Challenges and Opportunities in Stimulated Dynamic and Resonant Catalysis.

ACS catalysis·2026
Same author

Plasma-assisted CH<sub>4</sub> activation on Cu/CeO<sub>2</sub> catalysts: insights into the effect of catalyst surface and vibrational excitation.

Physical chemistry chemical physics : PCCP·2026
Same author

Vibrationally excited molecule-metal surface reactions in heterogeneous and plasma catalysis: going beyond the Fridman-Macheret <i>α</i> model.

EES catalysis·2025
Same author

Comment on "Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface" [J. Chem. Phys. 160, 084702 (2024)].

The Journal of chemical physics·2025
Same author

Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces.

Chemical science·2024

相关实验视频

Updated: Jul 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.8K

构建混合密度函数来描述金属表面上的离散化学吸收:基本原理

Théophile Tchakoua1, Tim Jansen1, Youri van Nies1

  • 1Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands.

The journal of physical chemistry. A
|December 5, 2023
PubMed
概括
此摘要是机器生成的。

准确计算金属上的离散化学吸收障碍是非常重要的. 这项研究开发了改进的密度函数理论 (DFT) 方法,用于更好的预测,增强异质催化研究.

更多相关视频

In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions
10:22

In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions

Published on: June 16, 2014

18.2K
Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry
07:53

Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry

Published on: March 1, 2020

7.3K

相关实验视频

Last Updated: Jul 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.8K
In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions
10:22

In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions

Published on: June 16, 2014

18.2K
Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry
07:53

Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry

Published on: March 1, 2020

7.3K

科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 化学物理 化学物理

背景情况:

  • 异质催化在化学生产中至关重要,其速率通常受到金属分离性化学吸收过渡状态的限制.
  • 对于这些过程,准确的屏障高度对于对电子结构理论,特别是密度函数的基准测试至关重要.
  • 密度函数理论 (DFT) 的半经验特异反应参数 (SRP) 方法可以产生准确的障碍,但需要更好的方法来确定参数.

研究的目的:

  • 研究和改进用于SRP-DFT的参数密度函数式表达式中测定混合参数的启发式方法.
  • 评估混合密度函数的性能,将一般化梯度近似 (GGA) 交换与GGA或非局部相关性结合在一起,以重现离散化学吸收屏障高度.

主要方法:

  • 在16个离散化学吸收系统 (SBH17) 的数据库上测试了七种混合的参数密度函数表达式.
  • 专注于将GGA交换与GGA或非局部相关性相结合的函数,包括近似范德瓦尔斯相互作用的函数.
  • 分析了GGA相关性函数的最佳交换混合参数和电荷转移参数之间的相关性.

主要成果:

  • 通过使用 PBE GGA 或非局部关联形式,推导出三种高度可调的混合密度函数.
  • 发现RPBEGGA交换的最佳分数与GGA相关函数的电荷转移参数之间的相关性普遍较弱.
  • 这种弱相关性表明,电荷转移参数不是预测混合参数的足够有效策略.

结论:

  • 开发了改进的混合密度函数,用于准确计算离散化学吸收屏障高度.
  • 证明虽然电荷转移参数显示了一些相关性,但它不足以可靠地预测SRP-DFT中的最佳混合参数.
  • 强调需要进一步开发用于催化研究的DFT参数确定的启发式策略.