The Structure Parameters and Molecular Orbital Energy of Procyanidins were Calculated by Quantum Computing

Proanthocyanidins have been widely used in various fields such as pharmaceuticals, health products and cosmetics, etc. In this paper, the structure of chemical proanthocyanidins was optimized and calculated by the method of DFT/B3LYP/6-31G, which laid the foundation for further research on the mechanism of antioxidant activity of proanthocyanidins in different pH aqueous solutions, and also provided some reference data for improving the performance of anthocyanidins by modifying their structures.