The structure and the participation of the N-methoxy-N-[bis(methoxycarbonyl)methylene]amine N-oxide as model push-pull nitronate 1 with nitroethylene 2 in [3 + 2] cycloaddition (32CA) reaction have been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP(PCM)/6-31G(d) level. Topological analysis of the Electron Localization Function (ELF) of nitronate 1 reveals that this compound has pseudoradical center, while the conceptual DFT reactivity indices characterizes this three-atom-component (TAC) as a strong electrophile. The analyzed 32CA reaction takes place through a one-step mechanism. A Bonding Evolution Theory (BET) study of the more favorable reaction path associated with the 32CA reaction of nitronate 1 with nitroethylene 2 indicates that it is associated with a non-concerted two-stage one-step mechanism, in which the activation energy is mainly related with to the initial formation of the O3–C4 single bond. In the case of this reaction, an additional mechanism with formation of intermediate 7 is also found.

已在[3 + 2]环加成（32CA）反应中分析了N-甲氧基-N- [双（甲氧基羰基）亚甲基]胺N-氧化物作为模型推挽式硝酸盐1与硝基乙烯2的结构和参与。在B3LYP（PCM）/ 6-31G（d）级别使用密度泛函理论（DFT）计算的分子电子密度理论（MEDT）。氮酸盐的电子定位功能（ELF）拓扑分析1表明，该化合物具有pseudoradical中心，而概念性DFT反应性指数则将此三原子成分（TAC）表征为强亲电体。所分析的32CA反应是通过一步机制进行的。对与硝酸盐1与硝基乙烯2的32CA反应相关的更有利的反应路径的键进化理论（BET）研究表明，它与未经证实的两步式一步机理有关，其中活化能主要是与O3-C4单键的初始形成有关。在该反应的情况下，还发现了形成中间体7的另一种机理。