关键词: HMO方法, 密度泛函理论, π键键级, 键长

Abstract:

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.

Key words: HMO method, Density functional theory, π Bond order, Bond length