Abstract:

Based on advanced quantum calculations software, Gaussian, and wavefunction analysis software, Multiwfn, the structures of seven monocyclic conjugated polyenes in the structural chemistry course and cyclic carbon 18 were studied, and a three-dimensional and intuitive molecular space structure of "picture is truth" was developed. The geometric structure, molecular size, electrostatic potential, and aromaticity of each molecule were visualized. This paper is intended to combine textbook knowledge with advanced quantum chemistry software to expand the understanding of aromaticity at the level of quantum chemistry, thereby helping students further deepen their understanding of textbook knowledge and widen their perspective and knowledge.

Key words: Monocyclic conjugated polyene, Hückel molecular orbital method, Aromaticity