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関連する概念動画

Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

9.9K
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).
9.9K
Conformations of Ethane and Propane02:18

Conformations of Ethane and Propane

14.5K
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...
14.5K
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...
14.8K
Stability of Substituted Cyclohexanes02:30

Stability of Substituted Cyclohexanes

13.0K
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...
13.0K
Structure of Benzene: Kekulé Model01:07

Structure of Benzene: Kekulé Model

9.9K
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.
9.9K
π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

9.8K
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...
9.8K

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関連する実験動画

Updated: Sep 10, 2025

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

8.3K

ガス相ベンゼン-メタノールディマー構成:幾何学,相対安定性,相互作用エネルギー

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
PubMed
まとめ

ベンゼン-メタノール二酸化物は,O-H··π相互作用が最も安定していることを示している. この基本的な非結合相互作用は様々な化学的・生物学的システムにおいて極めて重要です

科学分野:

  • 物理化学
  • コンピュータ化学
  • 分子 相互作用

背景:

  • O-H··π 非結合相互作用は,タンパク質-リガンド結合のような小分子および生物学的文脈を含む多様なシステムで一般的です.
  • これらの相互作用を理解することは,分子認識とアセンブリを理解する鍵です.

研究 の 目的:

  • ベンゼンメタノール二重体内の異なる構成のエネルギーと安定性を調査する.
  • これらの構成の相互作用エネルギーに対する温度の影響を分析する.

主な方法:

  • ベンゼンメタノール二重体の4つのガス相構成を研究するために,量子力学的計算が採用されました.
  • MP2/aug-cc-pVQZを使用して幾何学最適化と周波数計算を行った.
  • 電子エネルギーは,CCSD (T) /完全ベースセット (CBS) の限界まで計算された.

主要な成果:

  • O-H··π構成は,CCSD (T) /CBS相互作用エネルギー -4.09 kcal mol−1で,最も安定したものであることが確認された.
  • 他の構成 (CH3··πとBz-H··O) は,−2.00から−2.60 kcal mol−1の間の低い相互作用エネルギーを示した.
  • 温度依存のギブス相対エネルギーと相互作用フリーエネルギーは10−800Kから計算された.

さらに関連する動画

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
10:44

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals

Published on: April 19, 2019

11.0K
Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy
07:36

Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy

Published on: November 9, 2019

8.1K

関連する実験動画

Last Updated: Sep 10, 2025

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

8.3K
Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
10:44

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals

Published on: April 19, 2019

11.0K
Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy
07:36

Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy

Published on: November 9, 2019

8.1K

結論:

  • O-H··π相互作用は,ベンゼン-メタノール二重体における支配的な結合モチーフである.
  • 計算方法は,化学的および生物学的システムに関連する非結合相互作用に関する正確な洞察を提供します.
  • 異なる分子構成の相対的な安定性には,温度が役割を果たします.