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

Complexation Equilibria: Overview01:23

Complexation Equilibria: Overview

1.3K
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...
1.3K
Complexation Equilibria: Factors Influencing Stability of Complexes01:09

Complexation Equilibria: Factors Influencing Stability of Complexes

771
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...
771
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

30.5K
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...
30.5K
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

19.2K
19.2K
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

63.0K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
63.0K
Complexation Equilibria: The Chelate Effect01:19

Complexation Equilibria: The Chelate Effect

1.2K
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...
1.2K

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

Steric Mapping, Ligand Dynamics, and Cycloisomerization Catalysis with Redox Robust Mn<sup>I/0/‑I</sup> Dicarbenes.

Organometallics·2026
Same author

A Molecular "Thermometer" for Measuring Effective Non-Local Exchange.

Journal of computational chemistry·2026
Same author

Predictive Registry Optimization of Molecular Adsorbates on Solid Surfaces.

Angewandte Chemie (International ed. in English)·2026
Same author

Photovermellogens: Minimalistic Pyridinium-Based Acylhydrazones with Photoswitchable Basicity for Operation in Aqueous Media.

The Journal of organic chemistry·2026
Same author

A supramolecular host with a cavitand core and four cholate side arms.

Organic & biomolecular chemistry·2026
Same author

Dual pH-responsive pseudopeptide: hydrogelation and self-assembly into single- and multi-walled nanotubes.

Nanoscale·2026
Same journal

Application of Screen Printing in Perovskite Solar Devices.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same journal

One-Shot Pd(II)-Catalyzed Multiple C-H Activation Enables Modular Construction of Fluorenylidene Oxindole-Based Multi(Polycyclic) Aromatic Enes.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same journal

Rapid Assembly of a Covalently Locked Organic Cage Revealing Symmetry-Matched Guest Recognition.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same journal

Expanding Cyanide-Bridged Weakly Coordinating Anions Through the Brominated Silver Salt Ag[BCNB<sup>Br</sup>].

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same journal

Photoexcited Nickel(0)-Catalyzed Direct Decarboxylative Cross-Coupling.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
Same journal

Divergent Total Syntheses of Bisnicalaterine Alkaloids Enabled by a Stereocontrolled Geissoschizol Synthesis.

Chemistry (Weinheim an der Bergstrasse, Germany)·2026
查看所有相关文章

相关实验视频

Updated: Jan 10, 2026

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction
10:39

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction

Published on: August 23, 2018

8.3K

超分子主机-客机复杂化动力学通过成本效益高的电子结构方法.

Thomas Gasevic1, Christoph Plett1,2, Lukas Wittmann1

  • 1Mulliken Center for Theoretical Chemistry, Clausius Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, Germany.

Chemistry (Weinheim an der Bergstrasse, Germany)
|November 29, 2025
PubMed
概括
此摘要是机器生成的。

本研究介绍了一种多层次的计算工作流程,用于分析主机-客机系统动力学. 该方法准确地预测了超分子过程的结合自由能量和动力障碍.

关键词:
在 DFT 方面,它是最重要的.计算化学计算化学皮皮皮皮皮皮皮皮皮皮皮皮皮皮皮皮皮皮皮主机客户系统.运动学的动力学.超分子化学 超分子化学

更多相关视频

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.9K
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

8.4K

相关实验视频

Last Updated: Jan 10, 2026

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction
10:39

Heterogeneous Removal of Water-Soluble Ruthenium Olefin Metathesis Catalyst from Aqueous Media Via Host-Guest Interaction

Published on: August 23, 2018

8.3K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.9K
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

8.4K

科学领域:

  • 计算化学是一种计算化学.
  • 超分子化学 超分子化学
  • 化学动力学 化学动力学

背景情况:

  • 电子结构方法准确地描述了宿主-客系统,但很少用于动力学.
  • 需要对宿主-客人复合的系统动力学研究.

研究的目的:

  • 呈现一个强大的和具有成本效益的多层次计算工作流程,用于超分子联结过程的动力分析.
  • 为了证明工作流的适用性,使用库库比特[6]uril和基离子系统.

主要方法:

  • 在GFN2-xTB (ALPB) 层面上利用aISS对接工作流进行构造空间探索.
  • 采用 Nudged Elastic Band 方法连接中间体并识别过渡状态.
  • 使用 ωB97X-3c ((COSMO-RS)//r2SCAN-3c ((CPCM) 密度功能协议,精细的几何和能量.

主要成果:

  • 准确地复制了实验的协会自由能量 (MAE = 1.4 kcal/mol).
  • 成功预测了动力进出障碍 (MAE=2.0和2.9kcal/mol).
  • 证明了反应机制的有效选和过渡状态的识别.

结论:

  • 开发的多层次工作流程使得超分子协会的常规动力学分析成为可能.
  • 这种方法为主机客系统的热力学和动力学提供了准确的预测.