{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Zhou MM"],"funding":["Department of Education of Guangdong Province","National Natural Science Foundation of China"],"pagination":["9431-9437"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9050042"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["10(16)"],"pubmed_abstract":["A detailed theoretical study on the mechanism of enanthioselective hydrosilylation of imines and ketones catalyzed by the ruthenium(ii) thiolate catalyst [Ru-S] ([L*-Ru(SDmp)]<sup>+</sup>[BAr<sub>4</sub> <sup>F</sup>]<sup>-</sup>) with a chiral monodentate phosphine ligand is carried out in this work. We elucidate all the pathways leading to the main products or by products mediated by the [Ru-S] complex in order to have deep understanding of the chemoselectivity and enantioselectivity. The DFT (Density Functional Theory) calculations show that the reaction mechanism including: (1) Si-H bond cleavage by the dual activity of Ru-S bond; (2) the generation of a sulfur-stabilized silane cation; (3) the electrophilic attack of silane cation to N[double bond, length as m-dash]C/O[double bond, le"],"journal":["RSC advances"],"pubmed_title":["Enantioselective hydrosilylation of unsaturated carbon-heteroatom bonds (C[double bond, length as m-dash]N, C[double bond, length as m-dash]O) catalyzed by [Ru-S] complexes: a theoretical study."],"pmcid":["PMC9050042"],"funding_grant_id":["21573102"],"pubmed_authors":["Dang L","Zhou MM","Chen G"],"additional_accession":[]},"is_claimable":false,"name":"Enantioselective hydrosilylation of unsaturated carbon-heteroatom bonds (C[double bond, length as m-dash]N, C[double bond, length as m-dash]O) catalyzed by [Ru-S] complexes: a theoretical study.","description":"A detailed theoretical study on the mechanism of enanthioselective hydrosilylation of imines and ketones catalyzed by the ruthenium(ii) thiolate catalyst [Ru-S] ([L*-Ru(SDmp)]<sup>+</sup>[BAr<sub>4</sub> <sup>F</sup>]<sup>-</sup>) with a chiral monodentate phosphine ligand is carried out in this work. We elucidate all the pathways leading to the main products or by products mediated by the [Ru-S] complex in order to have deep understanding of the chemoselectivity and enantioselectivity. The DFT (Density Functional Theory) calculations show that the reaction mechanism including: (1) Si-H bond cleavage by the dual activity of Ru-S bond; (2) the generation of a sulfur-stabilized silane cation; (3) the electrophilic attack of silane cation to N[double bond, length as m-dash]C/O[double bond, le","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020 Mar","modification":"2025-04-04T23:16:07.466Z","creation":"2025-04-04T23:16:07.466Z"},"accession":"S-EPMC9050042","cross_references":{"pubmed":["35497244"],"doi":["10.1039/c9ra10760f"]}}