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Water Participation in Catalysis: An Atomistic Approach to Solvent Effects in the Catalytic Isomerization of Allylic Alcohols
dc.contributor.author | Scalambra, Franco | |
dc.contributor.author | Holzmann, Nicole | |
dc.contributor.author | Bernasconi, Leonardo | |
dc.contributor.author | Imberti, Silvia | |
dc.contributor.author | Romerosa, Antonio | |
dc.date.accessioned | 2019-11-12T07:43:57Z | |
dc.date.available | 2019-11-12T07:43:57Z | |
dc.date.issued | 2018-03-21 | |
dc.identifier.uri | http://hdl.handle.net/10835/7244 | |
dc.description.abstract | We study the intermediate of the reaction between a ruthenium complex and 1-propen-3-ol in water using an atomistic approach for gaining information about the conformation and dynamics of complex molecules in aqueous solution, which combines density-functional-theory-based ab initio molecular dynamics and neutron scattering data based on empirical potential structure refinement simulations. We apply our method to the study of the water-soluble η2-allylic complex [RuCp(exo-η2- CH2 CH−CH2−OH)(PTA)2]+ (2) (PTA = 1,3,5-triaza-7- phosphaadamantane), an important intermediate in the isomerization of 1-propen-3-ol into propanal catalyzed by {RuCp(H2O- κO)(PTA)2}+. We identify the factors responsible for the stabilization of a specific conformer of 2 in water solution and we examine the involvement of water molecules in the formation of this species. In particular, we show that long-lived (ca. 10 ps) bonded chains of water molecules play a crucial role in influencing the conformation and, potentially, the chemical reactivity of 2. | es_ES |
dc.language.iso | en | es_ES |
dc.relation | info:eu-repo/grantAgreement/ES/MINECO/CTQ2015-67384-R/ES/Polímeros poliheteroorganmetálicos fluorecentes solubles en agua/PPFSA | es_ES |
dc.source | ACS Catal. 2018, 8, 3812−3819 | es_ES |
dc.title | Water Participation in Catalysis: An Atomistic Approach to Solvent Effects in the Catalytic Isomerization of Allylic Alcohols | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.relation.publisherversion | https://pubs.acs.org/doi/10.1021/acscatal.8b00199 | es_ES |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es_ES |
dc.identifier.doi | 10.1021/acscatal.8b00199 |