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Citation: Jiying Liu, Zehua Li, Wenjing Zhang, Donghui Wei. Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C₆H₆ and B₁₂H₁₂^2-: A Computational Chemistry Experiment[J]. University Chemistry, ;2025, 40(3): 186-192. doi: 10.12461/PKU.DXHX202406085 shu

Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C₆H₆ and B₁₂H₁₂^2-: A Computational Chemistry Experiment

College of Chemistry, Zhengzhou University, Zhengzhou 450001, China

Corresponding author: Wenjing Zhang, Donghui Wei,
Received Date: 24 June 2024
Revised Date: 24 November 2024

Benzene (C₆H₆) and icosahedral borane (B₁₂H₁₂^2-) are classical examples of molecules exhibiting π-aromaticity and σ-aromaticity, respectively. This experiment utilizes density functional theory (DFT) calculations to plot the molecular orbitals and nucleus-independent chemical shift (NICS) of both C₆H₆ and B₁₂H₁₂^2-. The goal is to provide students with a deeper understanding of aromaticity, particularly σ-aromaticity. By comparing the two systems, the experimental helps students grasp general methods for studying aromaticity through computational chemistry, thereby expanding their knowledge and fostering innovation skills. The experiment is highly universal, practical, and easily adaptable for broader use.
- C₆H₆,
- B₁₂H₁₂^2-,
- Molecular orbital,
- Nucleus-independent chemical shift (NICS),
- σ-aromaticity,
- π-aromaticity
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Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C₆H₆ and B₁₂H₁₂^2-: A Computational Chemistry Experiment