Theoretical study on the molecular and crystal structures of myricetin

IF 1.3 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Bulletin of the Chemical Society of Ethiopia Pub Date : 2024-07-12 DOI:10.4314/bcse.v38i5.21

Hongchen Du, Rongkai Pan, Weiwei Huan, Jie Li, Lijuan Feng

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Abstract

The molecular and crystal structures of myricetin have been studied using density functional theory. The geometry parameters are calculated based on the optimized molecular structure, and the thermodynamic properties “heat capacity, enthalpy and entropy” are performed using our self-programmed programme, the calculated results are consistent with literature reports. Crystal structures were predicted using the Dreiding force field and refined by DFT-GGA-RPBE method. The crystal form tends to crystalline in P-1 space group. The large calculated band gap (Eg) of the crystal proves it is stable, which is consistent with the conclusion from gas phase. The conduction band (LUCO) is mainly contributed from the p state of C atom and valence band (HOCO) from the p state of O atom. KEY WORDS: Molecular structure, Crystal structure, Myricetin, Theoretical study Bull. Chem. Soc. Ethiop. 2024, 38(5), 1469-1478. DOI: https://dx.doi.org/10.4314/bcse.v38i5.21

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关于杨梅素分子结构和晶体结构的理论研究

利用密度泛函理论对杨梅素的分子结构和晶体结构进行了研究。根据优化后的分子结构计算了几何参数，并利用自编程序对热力学性质 "热容、热焓和热熵 "进行了计算，计算结果与文献报道一致。利用 Dreiding 力场预测了晶体结构，并采用 DFT-GGA-RPBE 方法对晶体结构进行了精炼。晶体形态趋向于 P-1 空间群结晶。该晶体的计算带隙（Eg）较大，证明它是稳定的，这与气相的结论一致。导带（LUCO）主要来自 C 原子的 p 态，价带（HOCO）来自 O 原子的 p 态。关键字：分子结构，晶体结构，杨梅素，理论研究 Bull.Chem.Soc.2024, 38(5), 1469-1478. DOI: https://dx.doi.org/10.4314/bcse.v38i5.21

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来源期刊

Bulletin of the Chemical Society of Ethiopia 化学-化学综合

CiteScore

2.20

自引率

8.30%

发文量

113

审稿时长

6-12 weeks

期刊介绍： The Bulletin of the Chemical Society of Ethiopia (BCSE) is a triannual publication of the Chemical Society of Ethiopia. The BCSE is an open access and peer reviewed journal. The BCSE invites contributions in any field of basic and applied chemistry.