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Structural Isomerism

Structural Isomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...

Stereoisomerism

Stereoisomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...

Properties of Organometallic Compounds

Properties of Organometallic Compounds

Organometallic compounds are compounds that contain a carbon–metal bond. Carbon belongs to an organyl group like alkyl, aryl, allyl, or benzyl groups. The metal can be from Group I or Group II of the periodic table, a transition metal, or a semimetal.

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Complexometric Titration: Ligands

Complexometric Titration: Ligands

Different monodentate and polydentate ligands are used as complexing agents in complexometric titration reactions. The formation of complexes by mono- and bidentate ligands involves two or more intermediate steps, limiting their use as complexing agents. In comparison, polydentate ligands can form complexes with metal ions in a single-step process, facilitating sharper end points. This means polydentate ligands, such as amino carboxylic acid derivatives, are most commonly employed in...

Allosteric Proteins-ATCase

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Aspartate transcarbamoylase (ATCase) is a cytosolic enzyme that catalyzes the condensation of L-aspartate and carbamoyl phosphate to N-carbamoyl-L-aspartate. This reaction is the first step in pyrimidine biosynthesis. UTP and CTP, the end products of the pyrimidine synthesis...

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Related Experiment Video

Updated: Jun 24, 2025

Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy

Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy

Published on: November 9, 2019

Perspective: multi-configurational methods in bio-inorganic chemistry.

Frederik K Jørgensen¹, Mickaël G Delcey², Erik D Hedegård^1,2

¹Department of Physics, Chemistry, and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense, Denmark. erdh@sdu.dk.

Physical Chemistry Chemical Physics : PCCP

|June 13, 2024

Summary

This summary is machine-generated.

Advanced quantum chemistry methods now accurately model metalloproteins, overcoming previous computational limits. These techniques are essential for understanding key biological processes involving transition metal ions.

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Area of Science:

Bioinorganic Chemistry
Computational Chemistry
Quantum Chemistry

Background:

Transition metal ions are vital for protein structure and function, enabling processes like catalysis and oxygen binding.
Modeling metalloproteins is challenging due to complex electronic configurations and strong correlation effects.

Purpose of the Study:

To discuss advancements in multiconfigurational quantum chemistry methods for bioinorganic systems.
To highlight how these methods address challenges in modeling metalloproteins.
To explore the future evolution of computational approaches in bioinorganic chemistry.

Main Methods:

Focus on multiconfigurational quantum chemistry methods.
Comparison with Density Functional Theory (DFT) for bioinorganic applications.
Discussion of recent computational developments and their impact.

Main Results:

Multiconfigurational quantum chemistry methods are increasingly accessible and applicable.
These methods have successfully answered key questions in bioinorganic chemistry.
Computational cost limitations have been substantially alleviated.

Conclusions:

Modern quantum chemistry methods provide powerful tools for studying metalloproteins.
These advancements enable deeper understanding of biological processes involving transition metals.
The field is evolving towards more accessible and sophisticated computational modeling.