A green synthesis of functionalized 4H‐chromenes using one‐pot, three‐component reaction of salicylaldehyde (1), active methylene (2), and carbon‐based nucleophile (3) using Fe₃O₄@CONa nanoparticles in water has been performed at 60°C. The Fe₃O₄@CONa nanoparticle as an efficient, green, and magnetically reusable heterogeneous catalyst was applied in these reactions up to the nine runs. Green catalyst and solvent, short reaction time, high product yields, as well as simple work‐up procedure were found as some advantages of this methodology. The density functional theory calculations were applied to all‐inclusive perception of the one‐pot, three‐component reaction mechanism. The most reactions progressed through the following route: (a) nucleophilic addition of 2 to 1; (b) ring closing, dehydration; (c) nucleophilic substitution of 3 (2‐naphtol, 4‐hydroxycumarin) to intermediate. Sometimes mechanism mutated to: (a) nucleophilic addition of 3 (indole, 2‐methylindole) to 1, and dehydration; (b) nucleophilic addition of 2 to intermediate; and (c) ring closing, and dehydration. The frontier molecular orbitals, NBO analyses, molecular electrostatic potential of reactants, and intermediates confirmed the proposal mechanisms. Theoretical study could be so helpful to pick out suitable reactants of the reaction.

中文翻译：

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利用磁性纳米粒子催化剂绿色合成功能化4H-色烯的实验和理论机理研究的新见解

使用Fe ₃ O ₄ @CONa纳米粒子在水中通过水杨醛（1），活性亚甲基（2）和碳基亲核试剂（3）的一锅，三组分反应进行绿色合成功能化4 H-色烯。在60°C下进行。铁₃ O ₄作为一种有效，绿色和可磁重复使用的多相催化剂，CONa纳米颗粒被用于这些反应中，直到九次运行。发现绿色催化剂和溶剂，较短的反应时间，较高的产品收率以及简单的后处理程序是该方法的一些优点。密度泛函理论计算应用于一锅，三组分反应机理的全包感知。最多的反应是通过以下途径进行的：（a）2比1的亲核加成；（b）闭环，脱水；（c）3（2-萘酚，4-羟基香豆素）亲核取代为中间体。有时将机制突变为：（a）将3（吲哚，2-甲基吲哚）亲核加成1，脱水；（b）将2亲核加成；（c）闭环和脱水。前沿的分子轨道，NBO分析，反应物的分子静电势和中间体证实了该提议机制。理论研究可能有助于挑选合适的反应物。