用铜/复合物的莫林,米瑞丁和奎尔丁的结构,结合方面和光谱参数:DFT和TDDFT的勘探
Mukhtar Ahmed1, Sudhanshu1, Sumit Sahil Malhotra1
1Department of Chemistry, Central University of Haryana, Mahendergarh, 123031, India.
Journal of molecular modeling
|February 5, 2025
概括
这项研究使用了DFT/TDDFT来分析氏素,莫林和氏素金属复合物. 金属复合体显示出更快的电子转移和更广泛的吸收光谱,为其电子性质提供了洞察力.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 材料科学 材料科学 材料科学
背景情况:
- 像奎尔丁,莫林和米里丁这样的黄类化合物被研究了它们的生物活性.
- 这些黄类的金属复合物对潜在的应用有兴趣.
- 了解它们的电子结构和反应性对于设计新材料至关重要.
研究的目的:
- 分析Quercetin,Morin和Myricetin与Cu和Zn的结构,结合,反应性和电子转换.
- 为了研究金属复合物对这些黄类化合物的电子性质的影响.
- 阐明金属复合体的电荷转移和电子转换特征.
主要方法:
- 密度函数理论 (DFT) 和时间依赖DFT (TDDFT) 的计算.
- 使用G16软件优化分子结构,使用B3LYP功能和适当的基础集 (LanL2DZ为Cu/Zn, 6-311G(d,p为其他人).
- 使用ORCA软件与ZORA方法进行交互和光谱特征计算的自然键轨道 (NBO) 分析.
主要成果:
- 基于边界分子轨道 (FMO) 能量计算的全球反应性描述器 (电离潜力,电负性,硬度,软度,电友性,电子亲和力,化学潜力).
- 分子静电潜力 (MEP) 地图确定了核友和电友的地点.
- 体比金属复合体具有更高的HOMO-LUMO间隙,这表明复合体中的电子转移速度更快.
- 金属复合体显示了更多的负MEP值.
- 配体的吸收光谱 (258-360 nm) 比复合体的吸收光谱 (252-1035 nm) 更窄.
结论:
- 金属复杂化显著改变了奎尔塞丁,莫林和米瑞的电子结构和反应性.
- 该研究提供了对这些金属 - 黄类系统中的结合,电子转换和电荷转移机制的详细了解.
- 这些发现提高了对电子和粘合特性的了解,这与材料科学和药物化学的潜在应用有关.
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