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DFT calculation and NMR data of novel aryloxymaleimides and the intermediates and transition states in the reaction

机译:新型芳氧基马来酰亚胺的DFT计算和NMR数据以及反应中的中间体和过渡态

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Maleimide ring is an important scaffold in organic chemistry, and tosyloxy group is a functional group widely used in organic synthesis. Nevertheless, tosyloxymaleimide compounds have been rarely reported, and the reactivity properties and potential applications of tosyloxymaleimide in organic synthesis remain to be explored. This article presents the density functional theory (DFT) calculation data of the reaction mechanism of nucleophilic substitutions of tosyloxymaleimide with phenol, including the coordinate of all the stationary points (the reactant, transition states, intermediates, and product). All the structures had been geometrically optimized using M06-2X functional and 6-31+G** basis set; the reactant, intermediates and product had no imaginary frequencies, and each transition state has only one imaginary frequency in the vibration analysis at the same computation level. The intrinsic reaction coordinates (IRCs) of two steps of the reaction were calculated.1H and13C NMR spectra of the novel aryloxymaleimide compounds synthesized using this nucleophilic substitution reaction (doi: 10.1016/j.molstruc.2019.04.020 Yan et?al.,) were also presented in this article.
机译:马来酰亚胺环是有机化学中的重要支架,对甲苯氧基是在有机合成中广泛使用的官能团。然而,甲苯磺酰氧基马来酰亚胺化合物很少报道,并且甲苯磺酰氧基马来酰亚胺的反应性和在有机合成中的潜在应用仍有待探索。本文介绍了密度泛函理论(DFT)计算数据,对甲苯磺酰氧基马来酰亚胺的亲核取代反应的反应机理,包括所有固定点的坐标(反应物,过渡态,中间体和产物)。使用M06-2X功能和6-31 + G **基础集对所有结构进行了几何优化。反应物,中间体和产物没有假想频率,并且在相同计算水平下,在振动分析中每个过渡态只有一个假想频率。计算了该反应两步的本征反应坐标(IRCs)。使用该亲核取代反应合成的新型芳氧基马来酰亚胺化合物的1H和13C NMR光谱(doi:10.1016 / j.molstruc.2019.04.020 Yan等,)在本文中也有介绍。

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