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Dostęp zamkniętyPredicting initiation rates of Hoveyda-Grubbs complexes containing an electron-withdrawing group in four possible positions of the benzylidene ring
| dc.abstract.en | The initiation rate of ruthenium metathesis catalysts is one of their most important characteristics from the applicational point of view due to the fact, that initiation is often the rate-limiting step of the entire catalytic cycle. Such initiation rate can be adjusted by introducing various modifications to the commonly used Grubbs-like and Hoveyda-Grubbs-like catalysts. Using a DFT approach, we predicted the initiation rates of the 2nd generation Hoveyda-Grubbs catalyst analogues substituted with electron-withdrawing –NO, –NO2, and –SO2C4F9 groups in all positions of the phenyl ring in the benzylidene part. We show that some of the modifications should result in very fast-initiating catalysts. In particular, the –SO2C4F9-substitued derivatives are predicted to be the fastest-initiating in the series. We also found correlations between the selected computed parameters such as the Gibbs free energy barrier for initiation and ruthenium-oxygen bond strengths which, combined with distortion energy analysis, allowed us to provide an explanation of the main driving force behind fast initiation. |
| dc.affiliation | Uniwersytet Warszawski |
| dc.contributor.author | Mukherjee, Nirmalya |
| dc.contributor.author | Trzaskowski, Bartosz |
| dc.contributor.author | Marczyk, Anna |
| dc.date.accessioned | 2024-01-25T17:32:28Z |
| dc.date.available | 2024-01-25T17:32:28Z |
| dc.date.issued | 2022 |
| dc.description.finance | Nie dotyczy |
| dc.description.volume | 980-981 |
| dc.identifier.doi | 10.1016/J.JORGANCHEM.2022.122508 |
| dc.identifier.issn | 0022-328X |
| dc.identifier.uri | https://repozytorium.uw.edu.pl//handle/item/116900 |
| dc.identifier.weblink | https://api.elsevier.com/content/article/PII:S0022328X2200256X?httpAccept=text/xml |
| dc.language | eng |
| dc.pbn.affiliation | chemical sciences |
| dc.relation.ispartof | Journal of Organometallic Chemistry |
| dc.relation.pages | 122508 |
| dc.rights | ClosedAccess |
| dc.sciencecloud | nosend |
| dc.title | Predicting initiation rates of Hoveyda-Grubbs complexes containing an electron-withdrawing group in four possible positions of the benzylidene ring |
| dc.type | JournalArticle |
| dspace.entity.type | Publication |