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Related Concept Videos

Stereoisomerism of Cyclic Compounds02:33

Stereoisomerism of Cyclic Compounds

In this lesson, we delve into the role of ring conformation and its stability, which determines the spatial arrangement and, consequently, the molecular symmetry and stereoisomerism of cyclic compounds. 1,2-Dimethylcyclohexane is used as a case study to evaluate the possible number of stereoisomers. Here, given the multiple (n = 2) chiral centers, there are 2n = 4 possible configurations that lack a plane of symmetry, as the ring skeleton exists in a non-planar chair conformation. In addition,...
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...
Structural Isomerism02:34

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 be...
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...
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
Molecules with Multiple Chiral Centers02:25

Molecules with Multiple Chiral Centers

Molecules that possess multiple chiral centers can afford a large number of stereoisomers. For instance, while some molecules like 2-butanol have one chiral center, defined as a tetrahedral carbon atom with four different substituents attached, several molecules like butane-2,3-diol have multiple chiral centers. A simple formula to predict the number of stereoisomers possible for a molecule with n chiral centers is 2n. However, there can be a lower number where some of the stereoisomers are...

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Related Experiment Video

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

Published on: February 15, 2016

Computed structures of two known Yb@C74 isomers.

Zdenĕk Slanina1, Filip Uhlík, Shigeru Nagase

  • 1Department of Theoretical Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan. zdenek@ims.ac.jp

The Journal of Physical Chemistry. A
|November 28, 2006
PubMed
Summary

This study identifies the most common forms of ytterbium (Yb) encapsulated in C74 fullerene cages. Computational analysis reveals that the isomer with isolated pentagons is the major form, while one with a pentagon-pentagon junction is the minor form.

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

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Published on: February 15, 2016

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

Published on: May 27, 2020

Area of Science:

  • Computational chemistry
  • Materials science
  • Nanotechnology

Background:

  • Fullerenes, particularly C74, are carbon nanomaterials with unique cage structures.
  • Endohedral fullerenes, where atoms are encapsulated within the fullerene cage, exhibit distinct properties.
  • Understanding the isomeric distribution of endohedral fullerenes is crucial for their synthesis and application.

Purpose of the Study:

  • To computationally investigate the relative stability and predicted abundance of different ytterbium (Yb) encapsulated in C74 fullerene isomers.
  • To identify the most likely major and minor observed isomers of Yb@C74 based on thermodynamic calculations.
  • To determine the optimal temperature range for experimental production that aligns with theoretical predictions.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to model six distinct isomers of Yb@C74.
  • Gibbs free energy calculations were used to assess the thermodynamic stability of each isomer.
  • Comparison of computed energy values with experimental production ratios to validate theoretical findings.

Main Results:

  • Six isomers of Yb@C74 were analyzed, including those with isolated pentagons, pentagon-pentagon junctions, and a heptagon.
  • The endohedral fullerene derived from the C74 cage with isolated pentagons was predicted as the major isomer.
  • The endohedral fullerene derived from a C74 cage with one pentagon-pentagon junction was predicted as the minor isomer.
  • Temperatures that best correlate with experimental production ratios were evaluated.

Conclusions:

  • The computational approach successfully predicts the predominant isomers of Yb@C74.
  • The isolated pentagon isomer of C74 is the most thermodynamically stable and likely major product.
  • The findings provide valuable guidance for the targeted synthesis and characterization of Yb@C74.