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Videos de Conceptos Relacionados

Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

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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).
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Conformations of Ethane and Propane02:18

Conformations of Ethane and Propane

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In an organic molecule, free rotation about the carbon-carbon single bond results in energetically different conformers of the molecule. Due to this rotation, called the internal rotation, ethane has two major conformations — staggered and eclipsed.
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered...
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Conformations of Butane02:20

Conformations of Butane

14.8K
Unlike ethane and propane that have only two major conformations, butane has more than two conformers. The staggered form of butane in which the bulky methyl groups on the two carbons are placed on opposite sides, that is, at a dihedral angle of 180°, is the lowest energy, most stable form — called the anti conformer. This conformation is stabilized due to the absence of steric repulsion between the largely spaced out methyl groups. The other two staggered conformations are...
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Stability of Substituted Cyclohexanes02:30

Stability of Substituted Cyclohexanes

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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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Structure of Benzene: Kekulé Model01:07

Structure of Benzene: Kekulé Model

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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.
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π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

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Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
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Configuraciones de dimeros de benceno y metanol en fase gaseosa: geometrías, estabilidades relativas y energías de

Karl N Kirschner1

  • 1Department of Computer Science and the Institute of Technology, Resource and Energy-Efficient Engineering (TREE), University of Applied Sciences Bonn-Rhein-Sieg, Grantham-Allee 20, Sankt Augustin 53757, Germany.

The journal of physical chemistry. A
|August 23, 2025
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Resumen

El dímero benceno-metanol revela que la interacción O-H es más estable. Esta interacción fundamental sin enlaces es crucial en varios sistemas químicos y biológicos.

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Área de la Ciencia:

  • Química Física
  • Química computacional
  • Interacciones moleculares

Sus antecedentes:

  • La interacción no unida O-H-π prevalece en diversos sistemas, incluidas las moléculas pequeñas y los contextos biológicos como la unión proteína-ligando.
  • Comprender estas interacciones es clave para comprender el reconocimiento y el ensamblaje molecular.

Objetivo del estudio:

  • Investigar la energía y la estabilidad de diferentes configuraciones dentro del dimero benceno-metanol.
  • Para analizar la influencia de la temperatura en las energías de interacción de estas configuraciones.

Principales métodos:

  • Se emplearon cálculos mecánicos cuánticos para estudiar cuatro configuraciones de fase gaseosa del dimero benceno-metanol.
  • La optimización de la geometría y los cálculos de frecuencia se realizaron utilizando MP2/aug-cc-pVQZ.
  • Las energías electrónicas se calcularon hasta el límite de CCSD (T) / conjunto de base completo (CBS).

Principales resultados:

  • La configuración O-H··π fue identificada como la más estable, con una energía de interacción CCSD{T}/CBS de -4,09 kcal mol−1.
  • Otras configuraciones (CH3··π y Bz-H··O) exhibieron energías de interacción más bajas, que oscilan entre -2,00 y -2,60 kcal mol−1.
  • Las energías relativas de Gibbs dependientes de la temperatura y las libres de interacción se calcularon entre 10 y 800 K.

Conclusiones:

  • La interacción O-H··π es el motivo de unión dominante en el dimero benceno-metanol.
  • Los métodos computacionales proporcionan información precisa sobre las interacciones no vinculadas relevantes para los sistemas químicos y biológicos.
  • La temperatura juega un papel en la estabilidad relativa de las diferentes configuraciones moleculares.