Theoretical Study of Ethylbenzenium Ions: The Mechanism for Splitting Off Ethene, and the Formation of a π Complex of Ethene and the Benzenium Ion
作者： Stein Kolboe , Stian Svelle , Bjørnar Arstad
DOI: 10.1021/JP8070234
关键词:
摘要: Structures and energies of protonated ethylbenzene 2,6-dimethylethylbenzene have been studied by quantum chemical calculations. The main goal is to study the mechanism for splitting off ethene from ethylbenzene. Data are reported four ethylbenzenium isomers arising depending on position proton benzene ring: a π complex where weakly bonded benzenium ion two transition states connected with cleavage ion. larger part data that has obtained at B3LYP/cc-pVTZ level theory. Energies Gaussian-3 G3B3 composite method also given. Computations carried out MP2/6−311++G(d,p) calculated results can be reconciled published experimental observations, they give information about reaction system not techniques.
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