使用 DFT 和 AIM 方法分析对香豆酸-烟酰胺共晶体的氢键

Pub Date : 2024-05-01 DOI:10.46542/pe.2024.243.5762

F. Pujiono, Dwi Setyawan, J. Ekowati

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引用次数: 0

摘要

背景：利用密度泛函理论（DFT）和原子内分子（AIM）优化了对香豆酸-烟酰胺的分子几何结构。研究目的分析对香豆酸-烟酰胺共晶体的氢键。方法：利用 DFT 进行结构优化：使用 DFT 在 B3LYP/6-311G++ (d, p) 基础上进行结构优化。然后使用非共价相互作用（NCI）方法验证了从优化结果中得到的电子密度拓扑结构。结果：优化结果表明，对香豆酸的羰基和烟酰胺的胺基存在分子间氢键，即长度为 1.804 Å 的 C1=O11∙∙O34。另一方面，用 AIM 进行拓扑测试的结果显示：∇2ρ = 0.1196 a.u；G = 0.0393 a.u；H = 0.0946 a.u；V = -0.0488 a.u，这意味着存在分子间氢键，EH∙∙O = -64.05 a.u：对香豆酸-烟酰胺共晶体中的氢键属于对香豆酸的羰基与羧基中的胺基之间的分子间氢键。

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Hydrogen bond analysis of the p-coumaric acid-nicotinamide cocrystal using the DFT and AIM method

Background: The molecular geometric structure of p-coumaric acid-nicotinamide has been optimised using Density Functional Theory (DFT) and Atom In Molecule (AIM). Objective: To analyse the hydrogen bond of the p-coumaric acid–nicotinamide cocrystal. Method: Structural optimisation using DFT was carried out on the basis set B3LYP/6-311G++ (d, p). The electron density topology from the optimisation results obtained was then validated using the Non-Covalent Interaction (NCI) method. Result: Optimisation results showed that there are intermolecular hydrogen bonds in the carbonyl group of p-coumaric acid and the amine group of nicotinamide, namely C1=O11∙∙∙O34 with length 1.804 Å. On the other hand, the results of the topology test with AIM showed a value of ∇2ρ = 0.1196 a.u; G = 0.0393 a.u; H = 0.0946 a.u; V = -0.0488 a.u which means there was an intermolecular Hydrogen bond with EH∙∙∙O = -64.05 a.u. Conclusion: A hydrogen bond in the cocrystal of p-coumaric acid-nicotinamide is classified as an intermolecular hydrogen bond between the carbonyl group of p-coumaric acid and the amine group in the carboxyl group.

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