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dc.contributor.authorVummaleti, Sai V. C.
dc.contributor.authorFalivene, Laura
dc.contributor.authorPoater, Albert
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2015-08-03T11:53:57Z
dc.date.available2015-08-03T11:53:57Z
dc.date.issued2014-03-27
dc.identifier.issn21555435
dc.identifier.doi10.1021/cs5001575
dc.identifier.urihttp://hdl.handle.net/10754/563538
dc.description.abstractWe demonstrate that the experimentally observed switch in selectivity from 5-exo-dig to 6-endo-dig cyclization of an alkynyl substrate, promoted by Au I and AuIII complexes, is connected to a switch from thermodynamic to kinetic reaction control. The AuIII center pushes alkyne coordination toward a single Au-C(alkyne) σ-bond, conferring carbocationic character (and reactivity) to the distal alkyne C atom. © 2014 American Chemical Society.
dc.publisherAmerican Chemical Society (ACS)
dc.subjectab initio molecular dynamics
dc.subjectdensity functional theory
dc.subjectgold catalysis
dc.subjectmesoionic carbene
dc.subjectthermodynamic and kinetic control
dc.titleDeconstructing selectivity in the gold-promoted cyclization of alkynyl benzothioamides to six-membered mesoionic carbene or acyclic carbene complexes
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalACS Catalysis
dc.contributor.institutionDipartimento di Chimica e Biologia, Universita di Salerno, Via Giovanni Paolo II, 84084 Fisciano, Italy
dc.contributor.institutionInstitut de Química Computacional i Catalisi, Departament de Química, Campus Montilivi, 17071 Girona, Catalonia, Spain
kaust.personVummaleti, Sai V. C.
kaust.personCavallo, Luigi
dc.date.published-online2014-03-27
dc.date.published-print2014-05-02


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