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Structural effects in the addition-fragmentation reaction of allylic onium salts

机译：烯丙基鎓盐加成-断裂反应中的结构效应

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Full Paper: Allylic onium salts with different heteroatoms and various substituent groups at the allylic double bond have been shown to be very efficient initiators for cationic polymerization. When attacked by a radical, they become radical cations, which are highly unstable species, and undergo fragmentation into smaller radical cations called onium radical cations. The reaction mechanism involves radical cations. The reaction mechanism involves radical formation, addition and fragmentation. In our previous work, radical initiators generated in the same way and under the same conditions are studied experimentally for their ability to affect the polymerization efficiency. Here, the factors affecting the polymerization efficiency are discussed theortically using semi-empirical quantum mechanical techniques. The type of radical species, substituent group at the allylic side, the heteroatom at the onium side and the onium group itself are analyzed separately. For this purpose, the geometries of different onium radical cations to be fragmented are optimized and the strength of the C-heteroatom bond to be broken and the size of the radical cations after fragmentation are considered. [References: 15]
机译：全文：具有不同杂原子和烯丙基双键上不同取代基的烯丙基鎓盐已被证明是阳离子聚合的非常有效的引发剂。当受到自由基的攻击时，它们变成自由基阳离子，它们是高度不稳定的物种，并且会破碎成较小的自由基阳离子，称为鎓自由基阳离子。反应机理涉及自由基阳离子。反应机理涉及自由基的形成，添加和断裂。在我们以前的工作中，对以相同方式在相同条件下生成的自由基引发剂影响聚合效率的能力进行了实验研究。这里，使用半经验量子力学技术从理论上讨论了影响聚合效率的因素。分别分析自由基种类的类型，烯丙基侧的取代基，鎓侧的杂原子和鎓基本身。为此目的，优化了要被断裂的不同鎓自由基阳离子的几何形状，并考虑了要断裂的C-杂原子键的强度和在断裂之后自由基阳离子的尺寸。 [参考：15]

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