Artykuł w czasopiśmie
Brak miniatury
Licencja
Dostęp zamkniętyA computational study of structures and catalytic activities of Hoveyda-Grubbs analogues bearing coumarin or isopropoxycoumarin moiety
| dc.abstract.en | Abstract The DFT/M06-D3 method was used to investigate structures and activation free energies for a series of Hoveyda-Grubbs-like catalysts with the isopropoxybenzene part replaced by coumarin (2H-chromen-2-one) and ten derivatives of isopropoxycoumarin. Out of ten investigated isopropoxycoumarin derivatives two show free enthalpies of initiation around 3–5 kcal/mol lower than the Hoveyda-Grubbs catalyst and free enthalpies of the catalytic cycle around 2–3 kcal/mol lower than the Hoveyda-Grubbs suggesting fast initiation. Additionally, correlations between the initiation free enthalpies and ruthenium-oxygen bond strengths as well as natural partial charges on carbene carbon atom have been found, described and rationalized. |
| dc.affiliation | Uniwersytet Warszawski |
| dc.contributor.author | Trzaskowski, Bartosz |
| dc.contributor.author | Ostrowska, K. |
| dc.date.accessioned | 2024-01-24T17:18:26Z |
| dc.date.available | 2024-01-24T17:18:26Z |
| dc.date.issued | 2017 |
| dc.description.finance | Nie dotyczy |
| dc.identifier.doi | 10.1016/J.CATCOM.2016.12.014 |
| dc.identifier.issn | 1566-7367 |
| dc.identifier.uri | https://repozytorium.uw.edu.pl//handle/item/101488 |
| dc.pbn.affiliation | chemical sciences |
| dc.relation.ispartof | Catalysis Communications |
| dc.rights | ClosedAccess |
| dc.sciencecloud | nosend |
| dc.subject.en | DFT Olefin metathesis Ruthenium Hoveyda-Grubbs catalyst Coumarins |
| dc.title | A computational study of structures and catalytic activities of Hoveyda-Grubbs analogues bearing coumarin or isopropoxycoumarin moiety |
| dc.type | JournalArticle |
| dspace.entity.type | Publication |