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Complexation Equilibria: Overview

Complexation Equilibria: Overview

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...

Complexation Equilibria: Factors Influencing Stability of Complexes

Complexation Equilibria: Factors Influencing Stability of Complexes

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...

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

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...

Noncovalent Attractions in Biomolecules

Noncovalent Attractions in Biomolecules

Noncovalent Attractions in Biomolecules

Noncovalent Attractions in Biomolecules

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,...

Complexation Equilibria: The Chelate Effect

Complexation Equilibria: The Chelate Effect

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...

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Related Experiment Video

Updated: Jan 10, 2026

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

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

Published on: August 23, 2018

Supramolecular Host-Guest Complexation Dynamics by Cost-Efficient Electronic Structure Methods.

Thomas Gasevic¹, Christoph Plett^1,2, 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

Summary

This summary is machine-generated.

This study introduces a multilevel computational workflow for analyzing host-guest system kinetics. The method accurately predicts association free energies and kinetic barriers for supramolecular processes.

Keywords:

DFT computational chemistry cucurbiturils host–guest systems kinetics supramolecular chemistry

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

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

Published on: February 15, 2016

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Last Updated: Jan 10, 2026

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

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Published on: August 23, 2018

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

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

Published on: May 27, 2020

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

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

Published on: February 15, 2016

Area of Science:

Computational chemistry
Supramolecular chemistry
Chemical kinetics

Background:

Electronic structure methods accurately characterize host-guest systems but are rarely used for kinetics.
Systematic kinetic studies of host-guest complexation are needed.

Purpose of the Study:

To present a robust and cost-effective multilevel computational workflow for kinetic profiling of supramolecular association processes.
To demonstrate the workflow's applicability using the cucurbit[6]uril and alkylammonium cation system.

Main Methods:

Utilized the aISS docking workflow for conformational space exploration at the GFN2-xTB(ALPB) level.
Employed the Nudged Elastic Band method to connect intermediates and identify transition states.
Refined geometries and energies using the ωB97X-3c(COSMO-RS)//r2SCAN-3c(CPCM) density functional protocol.

Main Results:

Accurately reproduced experimental free energies of association (MAE = 1.4 kcal/mol).
Successfully predicted kinetic in/out barriers (MAE = 2.0 and 2.9 kcal/mol).
Demonstrated efficient screening of reaction mechanisms and identification of transition states.

Conclusions:

The developed multilevel workflow enables routine kinetic profiling of supramolecular association.
This approach provides accurate predictions for both thermodynamics and kinetics of host-guest systems.