Theoretical study of ethylbenzenium ions: the mechanism for splitting off ethene, and the formation of a pi complex of ethene and the benzenium ion.

doi:10.1021/jp8070234

Paper

Theoretical study of ethylbenzenium ions: the mechanism for splitting off ethene, and the formation of a pi complex of ethene and the benzenium ion.

Published Feb 5, 2009 · S. Kolboe, S. Svelle, B. Arstad

The journal of physical chemistry. A

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Abstract

Structures and energies of protonated ethylbenzene and 2,6-dimethylethylbenzene have been studied by quantum chemical calculations. The main goal is to study the mechanism for splitting off ethene from protonated ethylbenzene. Data are reported for the four ethylbenzenium isomers arising depending on the position of the proton on the benzene ring: a pi complex where ethene is weakly bonded to a benzenium ion and two transition states connected with the cleavage of the ethylbenzenium ion. The larger part of the data that are reported has been obtained at the B3LYP/cc-pVTZ level of theory. Energies obtained by the Gaussian-3 G3B3 composite method are also given. Computations have also been carried out at the MP2/6-311++G(d,p) level of theory. The calculated results can be reconciled with published experimental observations, and they give information about the reaction system that is not obtained by experimental techniques.

Study Snapshot

The study of ethylbenzenium ions reveals the mechanism for splitting off ethene from protonated ethylbenzene and provides insights into the reaction system not available through experimental techniques.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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Paper

Theoretical study of ethylbenzenium ions: the mechanism for splitting off ethene, and the formation of a pi complex of ethene and the benzenium ion.

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References

Citations

TOLUENIUM AND OTHER GASEOUS METHYLBENZENIUM IONS: COMPLEX INTERPLAY OF PROTONATED ARENES AND CYCLO-OLEFINS.

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Kinetics and Mechanism of Benzene, Toluene, and Xylene Methylation over H-MFI

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Coke types in SAPO-34 during methanol to olefin and propene oligomerisation reactions show distinct XRD and Raman peaks, with polyaromatic coke becoming more prevalent with increasing coke mass.