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合成,光特性和对2-氨基醇衍生物的比较研究:从DFT,拓学,非共价相互作用和分子对接研究的见解

Natarajan Elangovan^1,2, R Yogeswaran³, G Ajithkumar⁴

¹Centre for Global Health Research, Saveetha Medical College, Saveetha Institute of Medical and Technical Sciences, Chennai, Tamilnadu, 602105, India. drelangovanchem@gmail.com.

Journal of fluorescence

|June 4, 2025

概括

这项研究合成了希夫基,揭示了它们的E形状和长波长辐射. 计算和对接研究证实了它们的潜在生物相关性和与氨基酸残留物的相互作用.

科学领域:

有机化学有机化学
计算化学计算化学
光物理学的光学物理学

背景情况:

希夫基是具有多种应用的多功能有机化合物.
了解它们的结构和光物理性质对于开发新的功能性材料至关重要.
分子内键影响分子构成和特性.

研究的目的:

为了合成和描述新型的希夫基衍生物.
通过实验和计算方法研究它们的结构,光物理和电子特性.
通过分子对接研究来探索它们的潜在生物相关性.

主要方法:

希夫基合成的冷凝反应.
使用NMR,FT-IR,UV-Vis和光光谱学进行表征.
对几何结构,FMO和吸收光谱的DFT和TD-DFT计算.
分子对接以评估与氨基酸残留物的相互作用.

主要成果:

合成的希夫基主要采用由分子内键稳定的E形状.
功能化衍生物表现出额外的C-H···Cl键.
化合物2AM24Cl和SA2AM显示出独特的长波长辐射,与理论预测相匹配.
计算的能量差距为3.54 eV (2AM24CL) 和3.65 eV (SA2AM). 这些差距是3.54 eV (2AM24CL) 和3.65 eV (SA2AM).
分子对接揭示了显著的结合亲和力,最低的结合能量为 -5.45 kcal/mol (2AM24CL) 和 -5.66 kcal/mol (SA2AM).

结论:

合成的希夫基具有有利的结构和光物理特性.
计算研究准确地预测了它们的电子和光学特性.
观察到的与氨基酸残留的相互作用表明了在药物化学中的潜在应用.

关键词:

在 DFT 方面,它是最重要的.光是一种光效应.分子对接是分子对接.在 NCI NCI 的基础上.这里是船只基地.这是TD-DFTT.

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