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Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

9.2K
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).
9.2K
Structure of Benzene: Kekulé Model01:07

Structure of Benzene: Kekulé Model

9.1K
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.
9.1K
NMR Spectroscopy of Benzene Derivatives01:34

NMR Spectroscopy of Benzene Derivatives

8.4K
Simple unsubstituted benzene has six aromatic protons, all chemically equivalent. Therefore, benzene exhibits only a singlet peak at δ 7.3 ppm in the 1H NMR spectrum. The observed shift is far downfield because the aromatic ring current strongly deshields the protons. Any substitution on the benzene ring makes the aromatic protons nonequivalent, and the protons split each other. The peak is, therefore, no longer a singlet and the splitting pattern and their associated coupling...
8.4K
Frost Circles for Different Conjugated Systems01:18

Frost Circles for Different Conjugated Systems

2.7K
The inscribed polygon method is consistent with Hückel’s 4n + 2 rule and helps to learn whether the given cyclic compound is aromatic or not. The compound is stable and aromatic if every bonding molecular orbital (MO) is completely filled with a pair of electrons. However, if the non-bonding or antibonding orbitals are filled with electrons, the compound is unstable and not aromatic. Consider the Frost circle diagrams for cycloalkenes containing 4 to 8 carbons.
2.7K
Resonance02:52

Resonance

54.5K
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. 
54.5K
Criteria for Aromaticity and the Hückel 4n + 2 Rule01:20

Criteria for Aromaticity and the Hückel 4n + 2 Rule

10.6K
Like benzene, cyclobutadiene and cyclooctatetraene are cyclic compounds with alternate single and double bonds. However, their chemical behavior differs from benzene, as they are unstable and not aromatic. So, what are the structural characteristics of unsaturated compounds categorized as aromatic?  
For the first time, Eric Hückel, a German chemical physicist, derived a set of structural features for a compound to be classified as aromatic. This is now known as...
10.6K

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相关实验视频

Updated: Jul 15, 2025

Efficient Synthesis of Polyfunctionalized Benzenes in Water via Persulfate-promoted Benzannulation of &#945;,&#946;-Unsaturated Compounds and Alkynes
05:34

Efficient Synthesis of Polyfunctionalized Benzenes in Water via Persulfate-promoted Benzannulation of α,β-Unsaturated Compounds and Alkynes

Published on: December 16, 2019

7.9K

的精确平衡结构

Brian J Esselman1, Maria A Zdanovskaia1, Andrew N Owen1

  • 1Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706-1322, United States.

Journal of the American Chemical Society
|September 29, 2023
PubMed
概括

这项研究使用先进的计算方法和实验数据精确确定了的平衡结构. 结果显示理论和实验值之间有很好的一致性,为分子几何学建立了新的基准.

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1,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions
06:56

1,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions

Published on: October 10, 2016

7.8K
Facile Preparation of 4-Substituted Quinazoline Derivatives
11:51

Facile Preparation of 4-Substituted Quinazoline Derivatives

Published on: February 15, 2016

12.0K

相关实验视频

Last Updated: Jul 15, 2025

Efficient Synthesis of Polyfunctionalized Benzenes in Water via Persulfate-promoted Benzannulation of &#945;,&#946;-Unsaturated Compounds and Alkynes
05:34

Efficient Synthesis of Polyfunctionalized Benzenes in Water via Persulfate-promoted Benzannulation of α,β-Unsaturated Compounds and Alkynes

Published on: December 16, 2019

7.9K
1,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions
06:56

1,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions

Published on: October 10, 2016

7.8K
Facile Preparation of 4-Substituted Quinazoline Derivatives
11:51

Facile Preparation of 4-Substituted Quinazoline Derivatives

Published on: February 15, 2016

12.0K

科学领域:

  • 量子化学
  • 光谱学
  • 分子结构的确定

背景情况:

  • 半实验 (rSE) 均衡结构与芳香异环的最佳理论估计 (BTE) 非常一致.
  • 之前的研究证实了pyrimidine和pyridazine结构的高精度.

研究的目的:

  • 将气相结构测定分析扩展到基本的芳香分子.
  • 实现的高度精确和准确的平衡结构 (rSE).
  • 根据的实验数据验证理论方法.

主要方法:

  • 使用了11种同位素的已发表的实验光谱数据.
  • 应用单元,双元和扰动三元 (CCSD(T)) 计算的大基集 (cc-pCV5Z).
  • 包含了振动-旋转相互作用,电子质量分布,有限的基础集,电子相关性,相对论效应和波恩-奥本海默分解的纠正.

主要成果:

  • 在 rSE 和 BTE 之间达成了一项关于的协议 (0.0001 Å).
  • 用前所未有的精度确定的D6h几何:R_C-C = 1.3913 (1) Å和R_C-H = 1.0809 (1) Å.
  • 超过了先前报道的胺和胺的协议水平.

结论:

  • 现在已经确定了的结构的高精度和准确性.
  • 理论和实验之间的优秀一致性证实了这两种方法的有效性.
  • 在文献中,半实验和理论结构之间的差异在很大程度上得到解决.