To search for and elucidate the nature of radical cations arising in irradiated liquid ethylene carbonate (EC), the effect of the external magnetic field on the radiation-induced fluorescence of fluorophore solutions in EC has been studied. Using quantum-chemical calculations, it has been shown for the first time that primary EC radical cations are rapidly transformed into ion–molecular complexes containing, in addition to the initial radical cation, one or more solvent molecules. In the complexes, two particles are oriented to each other by carbonyl groups, on which almost all of the spin density is localized. This result shows that the prevailing concepts describing the primary stages of liquid carbonate radiolysis should be revised, and the possibility of the formation of such ion–molecular complexes should be taken into account when studying the oxidative decomposition of carbonates used in organic electrolytes.

中文翻译：

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辐照碳酸乙烯酯中的初级自由基阳离子

为了寻找和阐明辐照液体碳酸亚乙酯 (EC) 中产生的自由基阳离子的性质，研究了外部磁场对 EC 中荧光团溶液辐射诱导荧光的影响。使用量子化学计算，首次表明初级 EC 自由基阳离子迅速转化为离子-分子复合物，除了初始自由基阳离子外，还包含一个或多个溶剂分子。在复合物中，两个粒子通过羰基相互定向，几乎所有的自旋密度都集中在羰基上。这一结果表明，描述液态碳酸盐辐解初级阶段的流行概念应该被修改，