What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules. Academic Article

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 B97XD, and the effect of the basis set is also investigated for it. 2017 Wiley Periodicals, Inc.

authors

• Brothers, Ed

published proceedings

• J Comput Chem

altmetric score

• 0.5

author list (cited authors)

• Shibl, M. F., Moncho, S., & Brothers, E. N.

citation count

• 0

complete list of authors

• Shibl, Mohamed F||Moncho, Salvador||Brothers, Edward N

publication date

• July 2018

publisher

• Wiley  Publisher

published in

• Journal of Computational Chemistry  Journal

keywords

• Benchmarking
• Cyclization
• Density Functional
• Isomerization
• Olefin

Digital Object Identifier (DOI)

• 10.1002/jcc.25142

start page

• 1158

end page

• 1167

volume

• 39

issue

• 18

URL

• http://dx.doi.org/10.1002/jcc.25142