Density functional theory study on the crystal structure of quercetin
A molecular mechanics method with COMPASS and Dreiding force fields were used to predict molecular packings for quercetin (P21/c, P212121, P-1, Pbca, C2/c, Pna21, and P21). According to the minimum energy principle, the most likely crystal accumulation mode of quercetin belongs to P-1. Then, periodic band calculations were performed on the predicted crystals using the density functional theory generalized gradient approximation with revised Perdew-Burke-Ernzerhof (DFT-GGA-RPBE) functional method. LUCO (the lowest unoccupied crystal orbital) is mainly contributed by the p-state of the C atom, while HOCO (the highest occupied crystal orbital) is mainly composed of the p-states of the O atom. Bull. Chem. Soc. Ethiop. 2025, 39(4), 799-805. DOI: https://dx.doi.org/10.4314/bcse.v39i4.15
Authors
- Weiwei Huan (ORCID: https://orcid.org/0000-0001-5420-4680)
- Jiabin Cui (ORCID: https://orcid.org/0000-0003-3047-9852)
- Xiqing Dong
- Junlong Wang (ORCID: https://orcid.org/0000-0003-0164-5743)
- Yuzhen Niu (ORCID: https://orcid.org/0000-0001-9245-2992)
- Feng Lijuan
- Jingyi Du
- Jie Li (ORCID: https://orcid.org/0000-0002-3104-1222)
- Hongchen Du
- Rongkai Pan
Publication Details
- Journal
- Bulletin of the Chemical Society of Ethiopia
- Published
- 2025-01-22
- DOI
- https://doi.org/10.4314/bcse.v39i4.15
- Primary Topic
- Nonlinear Optical Materials Research
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China
- Nanjing University of Science and Technology
- Nanjing University
- Weifang University of Science and Technology