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Related Concept Videos

Stereoisomerism02:52

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...
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
Isomerism02:43

Isomerism

Isomers are molecules with the same molecular formula but different structural arrangements. Isomers can be further classified into constitutional isomers and stereoisomers. Constitutional isomers differ in the connectivity of their constituent atoms. For example, 2-butanol and diethyl ether are constitutional isomers, as they have the same chemical formula, C4H10O, but differ in the connectivity of the carbon and oxygen atoms. Constitutional isomers have different physical and chemical...
Resonance02:52

Resonance

The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N-O and N=O bonds.
Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
Formal Charges02:42

Formal Charges

In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.

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Related Experiment Video

Updated: Jun 6, 2026

Synthesis and Structure Determination of &#181;-Conotoxin PIIIA Isomers with Different Disulfide Connectivities
11:44

Synthesis and Structure Determination of µ-Conotoxin PIIIA Isomers with Different Disulfide Connectivities

Published on: October 2, 2018

How different are two chemical structures?

J M C Marques1, J L Llanio-Trujillo, P E Abreu

  • 1Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal, Instituto Superior de Engenharia de Coimbra, Quinta da Nora, 3030-199 Coimbra, Portugal, and Centro de Informática e Sistemas da Universidade de Coimbra (CISUC), 3030-290 Coimbra, Portugal. qtmarque@ci.uc.pt

Journal of Chemical Information and Modeling
|December 9, 2010
PubMed
Summary
This summary is machine-generated.

This study enhances molecular superposition methods to identify chiral structures, improving the analysis of molecular diversity in global geometry optimization. It validates new approaches for characterizing complex molecular arrangements.

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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

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Last Updated: Jun 6, 2026

Synthesis and Structure Determination of &#181;-Conotoxin PIIIA Isomers with Different Disulfide Connectivities
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Synthesis and Structure Determination of µ-Conotoxin PIIIA Isomers with Different Disulfide Connectivities

Published on: October 2, 2018

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
08:51

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

Published on: August 18, 2017

Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Cheminformatics

Background:

  • Accurate molecular structure comparison is crucial for understanding chemical properties and reactions.
  • Existing methods for molecular superposition may not adequately capture chirality or diverse structural arrangements.
  • Global geometry optimization generates numerous candidate structures requiring robust comparison techniques.

Purpose of the Study:

  • To extend a molecular superposition method for identifying chiral structures.
  • To evaluate the accuracy of simpler, non-superimposing approaches for structure comparison.
  • To demonstrate the application of these methods in characterizing solution diversity from global geometry optimization.

Main Methods:

  • Extending a published molecular superposition technique to incorporate chiral identification.
  • Applying the enhanced method to organic molecules and water clusters after geometry optimization.
  • Analyzing four non-superimposing methods by comparing structure pairs of argon and water clusters.
  • Generating diverse molecular structures using a Markovian walk with a mutation operator.
  • Comparing dissimilarity measures from non-superimposing methods against root-mean-square distance from superposition.

Main Results:

  • The extended superposition method successfully identifies chiral structures.
  • The accuracy of simpler, non-superimposing approaches was quantitatively assessed against the superposition method.
  • The Markovian walk effectively generated a diverse set of molecular geometries.
  • The study provides a framework for comparing the discriminating power of various structural analysis methods.

Conclusions:

  • The enhanced molecular superposition method offers improved capabilities for structural analysis, including chirality.
  • Non-superimposing methods show varying degrees of accuracy and discriminating power.
  • These techniques are valuable for characterizing the diversity of solutions generated by global geometry optimization algorithms.
  • The findings contribute to more effective computational strategies in molecular modeling and drug discovery.