Abstract

DFT quantum chemical calculations at the B3PW91/6-31G(d) level of theory have shown that the addition of secondary phosphine sulfides and phosphine selenides with alkyl, phenyl, and phenylalkyl substituents to pentyl vinyl and hexyl vinyl selenides follows a molecular mechanism against the Markovnikov rule through energetically favorable eight-membered transition state, leading to the formation of tertiary phosphine chalcogenides. Secondary phosphine selenides are more reactive than the corresponding phosphine sulfides.

中文翻译：

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仲膦硫属元素化物与乙烯基硒化物的量子化学研究

摘要

DFT量子化学计算在B3PW91 / 6-31G（d）的理论水平上表明，将仲膦硫化物和具有烷基，苯基和苯烷基取代基的亚硒化膦添加到戊基乙烯基和己基乙烯基硒化物中，遵循分子机理马尔可夫尼科夫规则通过能量上有利的八元过渡态，导致叔膦硫族化物的形成。仲膦硒化物比相应的膦硫化物更具反应性。