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Citation: Huiting Wang, Xiaofei Shi, Donghui Wei. Elucidation on the Treatment of π Bond Order of C_nH_n (n = 4 and 8) Systems Using Hückel Molecular Orbital Method[J]. University Chemistry, ;2023, 38(2): 266-270. doi: 10.3866/PKU.DXHX202205025 shu

Elucidation on the Treatment of π Bond Order of C_nH_n (n = 4 and 8) Systems Using Hückel Molecular Orbital Method

College of Chemistry, Zhengzhou University, Zhengzhou 450001, China

Corresponding author: Donghui Wei, donghuiwei@zzu.edu.cn
Received Date: 18 May 2022

The C₄H₄ and C₈H₈ monocyclic polyene systems are treated automatically as the conjugated delocalized triplet molecules by Hückel molecular orbital (HMO) method, but this is inconsistent with their actual ground state structures associated with singlet state. In this work, both the singlet and triplet molecular structures of the four-membered ring and the eight-membered ring were optimized by density functional theory (DFT), and the more accurate π bond orders were calculated. Based on the DFT calculated results, we suggested a solution that can correctly compute the π bond orders in the C₄H₄ and C₈H₈ monocyclic polyene systems by using the HMO method.
- HMO method,
- Density functional theory,
- π Bond order,
- Bond length
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Elucidation on the Treatment of π Bond Order of CnHn (n = 4 and 8) Systems Using Hückel Molecular Orbital Method

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通讯作者: 陈斌, bchen63@163.com

Elucidation on the Treatment of π Bond Order of C_nH_n (n = 4 and 8) Systems Using Hückel Molecular Orbital Method