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首页> 外文期刊>Asian Journal of Chemistry: An International Quarterly Research Journal of Chemistry >Feasibility of Room Temperature Reduction of Aromatic Carbonyl and Nitro Compounds by Zn/dil. HCl-Et2O System: An Experimental and DFT Study
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Feasibility of Room Temperature Reduction of Aromatic Carbonyl and Nitro Compounds by Zn/dil. HCl-Et2O System: An Experimental and DFT Study

机译：通过Zn / DIL的室温降低室温降低的可行性。 HCL-ET2O系统：实验和DFT研究

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摘要

This experimental study is about the feasibility of the room temperature reduction of the ether soluble aromatic carbonyl/nitro compounds by atomic hydrogen. The atomic hydrogen is produced by the novel Zn/dil. HCl-Et2O reducing system (wherein dil. HCl is slowly added to the ethereal solution of Zn and substrate).This study resulted in single or mixture of anticipated reduced products in different yields. The DFT study with B3LYP/6.311g ++ (d,p) basis set revealed that the stability of the first formed free radical (energy factor) and the homo nuclear nature of the carbonyl and nitro group (charge factor) decide the yield. It is also found that the presence of-M group at o-or p-position to the carbonyl/nitro group results in the favourable modification of above-mentioned factors. The above-mentioned factors also explain the preferential reduction of nitro group when it is present along with carbonyl group. The free radical mechanism was confirmed by the formation of pinacol coupled product in one instance. In one of the reduction reactions, an unreported compound viz. the dimer of o-amino benzaldehyde was obtained in good yield.
机译：本实验研究是关于由原子氢室温降低的醚溶性芳族羰基/硝基化合物的可行性。原子氢由新颖的Zn /稀制备。的HCl-Et 2 O中降低系统（其中稀HCl缓慢加入到Zn和衬底的醚溶液）在不同的产率降低的预期产品。本研究导致了单一或混合物。与B3LYP /6.311克++（d，p）基组的DFT研究显示，首先形成自由基（能量因子）的稳定性和羰基和硝基（充电因数）的HOMO核性质决定的产率。它也发现，-M基团存在下，在邻或对位在的上述因素的有利变型的羰基/硝基结果。上述因素也解释优先硝基还原当它与羰基一起存在。通过在一个案例中形成Pinacol偶联产品来确认自由基机制。在该还原反应中的一种，未报告的化合物即良好的产率得到邻 - 氨基苯甲醛的二聚物。

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