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Related Concept Videos

Stability of Substituted Cyclohexanes02:30

Stability of Substituted Cyclohexanes

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...
Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
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.
Structure of Benzene: Kekulé Model01:07

Structure of Benzene: Kekulé Model

In 1865, August Kekule suggested the structure of benzene according to the structural theory of organic chemistry based on the three assertions—formula of benzene is C6H6, all the hydrogens of benzene are equivalent, and each carbon must have four bonds due to its tetravalency.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
Conformations of Cyclohexane02:11

Conformations of Cyclohexane

Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal tetrahedral value,...
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Structures and energetics of H(6)(+) clusters.

Qiang Hao1, Andrew C Simmonett, Yukio Yamaguchi

  • 1College of Chemistry, Beijing Normal University, Beijing, 100875, China.

The Journal of Physical Chemistry. A
|October 27, 2009
PubMed
Summary

Investigating hydrogen clusters H(6)(+), this study identifies stable structures and isomerization pathways. The H(2)(+)-core isomer is the most stable, with a low energy barrier for isomerization to the H(3)(+)-core structure.

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Spatial Separation of Molecular Conformers and Clusters
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Spatial Separation of Molecular Conformers and Clusters

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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

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Hydrogen clusters are fundamental systems in chemical physics.
  • Understanding their structure and reactivity is crucial for various applications.
  • Previous studies have explored smaller hydrogen clusters, but H(6)(+) requires advanced theoretical treatment.

Purpose of the Study:

  • To determine the equilibrium structures and isomerization reactions of hydrogen clusters H(6)(+).
  • To accurately predict the energetics and physical properties of these clusters.
  • To provide a theoretical foundation for experimental investigations of hydrogen ions.

Main Methods:

  • Ab initio electronic structure calculations using self-consistent-field (SCF), coupled cluster (CC) methods (CCSD, CCSD(T), CCSDT), and multireference methods (CASSCF, MRCI).
  • Extensive focal point analyses (FPA) to extrapolate to complete basis set (CBS) limit energies.
  • Utilized correlation-consistent polarized valence basis sets (cc-pVXZ, aug-cc-pVXZ) up to sextuple zeta.

Main Results:

  • Identified three equilibrium structures and three isomerization transition states on doublet and quartet potential energy surfaces.
  • The H(2)(+)-core H(6)(+) cluster (D(2d) symmetry) is the global minimum.
  • The isomerization barrier between the H(2)(+)-core and H(3)(+)-core (C(s) symmetry) structures is 7.4 (5.2) kcal mol(-1).

Conclusions:

  • The H(2)(+)-core H(6)(+) isomer is the most stable configuration.
  • The calculated dissociation energies provide insights into cluster stability.
  • The study offers accurate theoretical predictions for the properties and reactions of H(6)(+) clusters.