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Related Concept Videos

Stability of Substituted Cyclohexanes02:30

Stability of Substituted Cyclohexanes

12.7K
This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
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Relative Stabilities of Alkenes01:59

Relative Stabilities of Alkenes

14.1K
The relative stability of alkenes can be determined by comparing their heats of hydrogenation. The lower heat of hydrogenation indicates the more stable alkene.  The three main factors determining the relative stability of alkenes are i) the number of substituents attached to the double-bond carbon atoms, ii) hyperconjugation, and iii) the stereochemistry of the double bond.
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Stereoisomerism02:52

Stereoisomerism

12.3K
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...
12.3K
Stereoisomerism of Cyclic Compounds02:33

Stereoisomerism of Cyclic Compounds

9.0K
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,...
9.0K
Structural Isomerism02:34

Structural Isomerism

19.6K
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...
19.6K
Stability of Equilibrium Configuration01:23

Stability of Equilibrium Configuration

491
Understanding the stability of equilibrium configurations is a fundamental part of mechanical engineering. In any system, there are three distinct types of equilibrium: stable, neutral, and unstable.
A stable equilibrium occurs when a system tends to return to its original position when given a small displacement, and the potential energy is at its minimum. An example of a stable equilibrium is when a cantilever beam is fixed at one end and a weight is attached to the other end. If the weight...
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Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

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Principles of isomer stability in small clusters.

Giuseppe Fisicaro1, Bastian Schaefer2, Jonas A Finkler2

  • 1Consiglio Nazionale delle Ricerche, Istituto per la Microelettronica e Microsistemi (CNR-IMM), Z.I. VIII Strada 5 I-95121 Catania Italy Giuseppe.Fisicaro@imm.cnr.it.

Materials Advances
|April 7, 2023
PubMed
Summary
This summary is machine-generated.

We explored 44,000 cluster isomers to find stability principles. Optimally matched clusters, where electron shells align with atomic structure, explain stability trends across various elements and charges.

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Area of Science:

  • * Computational chemistry and condensed matter physics.
  • * Investigating the stability and structure of atomic clusters.

Background:

  • * Understanding cluster stability is crucial for materials science.
  • * Traditional models like spherical jellium fail for small, non-metallic clusters.

Purpose of the Study:

  • * To identify general principles governing the stability of small atomic clusters.
  • * To develop a unified framework for predicting cluster structures and stability trends.

Main Methods:

  • * Generated a database of 44,000 isomers for 58 clusters using Minima Hopping on the density functional theory level.
  • * Analyzed structural (bond lengths, coordination, shape) and electronic (shell filling, hardness) descriptors.
  • * Studied neutral, anionic, and cationic clusters across the third period (Na to Ge).

Main Results:

  • * Metallic clusters favor compact shapes, but specific atom numbers can disrupt sphericity.
  • * Non-metallic clusters deviate from compact spherical structures.
  • * Introduced the concept of 'optimally matched clusters' where electronic shell filling dictates stability.
  • * This model explains stability trends for metallic, silicon, and germanium clusters.

Conclusions:

  • * The 'optimally matched cluster' concept provides a unified explanation for stability across diverse cluster types.
  • * This framework moves beyond jellium models and specific structural motifs.
  • * Enables prediction of cluster structures and stability trends for a wide range of systems.