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231226s2022 xx |||||o 00| ||eng c |
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|a 10.1021/acs.organomet.2c00227
|2 doi
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|a eng
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|a Escorihuela, Jorge
|e verfasserin
|4 aut
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|a Computational Study on the Co-Mediated Intramolecular Pauson-Khand Reaction of Fluorinated and Chiral N-Tethered 1,7-Enynes
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|c 2022
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 04.10.2022
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 The Authors. Published by American Chemical Society.
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|a The Co2(CO)8-mediated intramolecular Pauson-Khand reaction is an elegant approach to obtain cyclopentenone derivatives containing asymmetric centers. In this work, we employed density functional theory calculations at the M11/6-311+G(d,p) level of theory to investigate the mechanism and reactivity for the Pauson-Khand reaction of fluorinated and asymmetric N-tethered 1,7-enynes. The rate-determining step was found to be the intramolecular alkene insertion into the carbon-cobalt bond. The stereoselectivity of the alkene insertion step was rationalized by the different transition states showing the coordination of the alkene through the Re- and Si-face. The effects of different fluorine groups and steric effects on both the alkenyl and alkynyl moieties were also theoretically investigated
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|a Journal Article
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|a Wolf, Lawrence M
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Organometallics
|d 1998
|g 41(2022), 18 vom: 26. Sept., Seite 2525-2534
|w (DE-627)NLM098167103
|x 0276-7333
|7 nnns
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| 773 |
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|g volume:41
|g year:2022
|g number:18
|g day:26
|g month:09
|g pages:2525-2534
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|u http://dx.doi.org/10.1021/acs.organomet.2c00227
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