Mechanistic aspects of reactions between β-trifluoromethylated nitroethenes and cyclopentadiene has been examined using DFT computational methods It was found, that all considered processes have a polar nature. This polar character is given by the electrophilic character of β-trifluoromethylated nitroethenes (ω = 3.0-3.7 eV) and nucleophilic character of Cp (N = 3.36 eV). Additionally, molecular mechanism of considered reactions is substantially different from the DA reactions between Cp and simple alkenes.

中文翻译：

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β-三氟甲基化硝基乙烯与环戊二烯的Diels-Alder反应：DFT计算研究

使用DFT计算方法检查了β-三氟甲基化硝基乙烯与环戊二烯之间反应的机理，发现所有考虑的过程均具有极性。该极性特征由β-三氟甲基化硝基乙烯的亲电特性（ω= 3.0-3.7 eV）和Cp的亲核特性（N = 3.36 eV）给出。另外，所考虑的反应的分子机理与Cp和简单烯烃之间的DA反应实质上不同。