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Updated: Feb 16, 2026

Ethylene Polymerizations Using Parallel Pressure Reactors and a Kinetic Analysis of Chain Transfer Polymerization
Published on: November 27, 2015
What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules
Mohamed F Shibl1, Salvador Moncho2, Edward N Brothers2
1Department of Chemistry, College of Engineering, Qatar University, Doha, Qatar.
Abstract:
We present a computational study of the mechanism of the formation of 6-member heterocycles through the binding of ethylene to oxaldehyde, ethanedithial, and 2-thioxoacetaldehyde. This process is related to the olefin separation technology by metal dithiolenes and dioxolenes, being the formation of those heterocycles the main decomposition route. We also present a benchmark of 26 density functionals (spanning hybrid, double-hybrid, range-separated, semilocal, and local functionals) related to CCSD(T)/CBS reference values. Both the cyclization reaction and the isomerization of the cyclic product are included in the benchmark. The best functional among those tested for these reactions is ωB97XD, and the effect of the basis set is also investigated for it. © 2017 Wiley Periodicals, Inc.
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