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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25142
|2 doi
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|a eng
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| 100 |
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|a Shibl, Mohamed F
|e verfasserin
|4 aut
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| 245 |
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|a What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules
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|c 2018
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|a Text
|b txt
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 09.09.2019
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|a Date Revised 09.09.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a benchmarking
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|a cyclization
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|a density functional
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|a isomerization
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|a olefin
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1 |
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|a Moncho, Salvador
|e verfasserin
|4 aut
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|a Brothers, Edward N
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
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|g 39(2018), 18 vom: 05. Juli, Seite 1158-1167
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|x 1096-987X
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|g volume:39
|g year:2018
|g number:18
|g day:05
|g month:07
|g pages:1158-1167
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|u http://dx.doi.org/10.1002/jcc.25142
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