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dc.contributor.authorScalambra, Franco
dc.contributor.authorHolzmann, Nicole
dc.contributor.authorBernasconi, Leonardo
dc.contributor.authorImberti, Silvia
dc.contributor.authorRomerosa, Antonio
dc.date.accessioned2019-11-12T07:43:57Z
dc.date.available2019-11-12T07:43:57Z
dc.date.issued2018-03-21
dc.identifier.urihttp://hdl.handle.net/10835/7244
dc.description.abstractWe 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.isoenes_ES
dc.relationinfo:eu-repo/grantAgreement/ES/MINECO/CTQ2015-67384-R/ES/Polímeros poliheteroorganmetálicos fluorecentes solubles en agua/PPFSAes_ES
dc.sourceACS Catal. 2018, 8, 3812−3819es_ES
dc.titleWater Participation in Catalysis: An Atomistic Approach to Solvent Effects in the Catalytic Isomerization of Allylic Alcoholses_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.relation.publisherversionhttps://pubs.acs.org/doi/10.1021/acscatal.8b00199es_ES
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses_ES
dc.identifier.doi10.1021/acscatal.8b00199


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