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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comparison of Nitroaldol Reaction Mechanisms Using Accurate Ab Initio Calculations
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Comparison of Nitroaldol Reaction Mechanisms Using Accurate Ab Initio Calculations

机译：使用精确的从头算算比较硝基羟醛反应机理

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摘要

In the nitroaldol reaction, condensation between a nitroalkane and an aldehyde yields a nitroalcohol that can undergo dehydration to yield a nitroalkene. Amine-functionalized. MCM-41-type mesoporous silica nanosphere (MSN) materials have been shown to selectively catalyze this reaction. Gas-phase reaction paths for the several competing mechanisms for the nitroaldol reaction have been mapped out using second-order perturbation theory (MP2). Improved relative energies were determined using singles and doubles coupled cluster theory with perturbative triples, CCSD(T). The mechanism in the absence of a catalyst was used to provide a baseline against which to assess the impact of the catalyst on both the mechanism and the related energetics. Catalyzed mechanisms can either pass through a nitroalcohol intermediate as in the classical mechanism or an imine intermediate.
机译：在硝基醛醇反应中，硝基烷与醛之间的缩合产生硝基醇，该硝基醇可以进行脱水而生成硝基烯烃。胺功能化。 MCM-41型介孔二氧化硅纳米球（MSN）材料已显示出选择性催化该反应的能力。使用二阶扰动理论（MP2）绘制了硝基硝基醇反应的几种竞争机理的气相反应路径。使用具有扰动三重态的单双耦合簇理论CCSD（T）确定改善的相对能量。在没有催化剂的情况下，该机理用于提供基线，据此可以评估催化剂对机理和相关能量的影响。催化机理可以通过经典机理中的硝基醇中间体，也可以通过亚胺中间体。

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