dc.contributor.author | Habtemariam, Abraha | |
dc.contributor.author | Garino, Claudio | |
dc.contributor.author | Ruggiero, Emmanuel | |
dc.contributor.author | Alonso-de Castro, Silvia | |
dc.contributor.author | Mareque-Rivas, Juan C. | |
dc.contributor.author | Arriortua Marcaida, María Isabel | |
dc.contributor.author | Salassa, Luca | |
dc.date.accessioned | 2016-04-29T13:56:56Z | |
dc.date.available | 2016-04-29T13:56:56Z | |
dc.date.issued | 2015-04 | |
dc.identifier.citation | Molecules 20(4): 7276-7291 (2015) | es |
dc.identifier.issn | 1420-3049 | |
dc.identifier.uri | http://hdl.handle.net/10810/18117 | |
dc.description.abstract | New Ru(II) arene complexes of formula [((6)-p-cym)Ru(N-N)(X)](2+) (where p-cym = para-cymene, N-N = 2,2'-bipyrimidine (bpm) or 2,2'-bipyridine (bpy) and X = m/p-COOMe-Py, 1-4) were synthesised and characterized, including the molecular structure of complexes [((6)-p-cym)Ru(bpy)(m-COOMe-Py)](2+) (3) and [((6)-p-cym)Ru(bpy)(p-COOMe-Py)](2+) (4) by single-crystal X-ray diffraction. Complexes 1-4 are stable in the dark in aqueous solution over 48 h and photolysis studies indicate that they can photodissociate the monodentate m/p-COOMe-Py ligands selectively with yields lower than 1%. DFT and TD-DFT calculations (B3LYP/LanL2DZ/6-31G**) performed on singlet and triplet states pinpoint a low-energy triplet state as the reactive state responsible for the selective dissociation of the monodentate pyridyl ligands. | es |
dc.description.sponsorship | Our work in this area was supported by Spanish Ministry of Economy and Competitiveness (grant CTQ2012-39315), the Department of Industry of the Basque Country (grant ETORTEK), L.S. and E.R. are supported by the MICINN of Spain with the Ramon y Cajal Fellowship RYC-2011-07787 and by the MC CIG fellowship UCnanomat4iPACT (grant n. 321791). We thank IKERBASQUE for the Visiting Professor Fellowship to A.H. and members of the European COST Action CM1105 for stimulating discussions. The SGI/IZO-SGIker UPV/EHU is gratefully acknowledged for generous allocation of computational resources. S.A.C. thanks the Spanish Ministry of Economy and Competitiveness for her PhD fellowship (BES-2013-065642). L.S. is also grateful to J.M. Ugalde, T. Mercero and E. Ogando for their support. Technical and human support provided by SGIker (UPV/EHU, MINECO, GV/EJ, ERDF and ESF) is gratefully acknowledged. | es |
dc.language.iso | eng | es |
dc.publisher | MDPI | es |
dc.relation | info:eu-repo/grantAgreement/MINECO/CTQ2012-39315 | |
dc.relation | info:eu-repo/grantAgreement/MICINN/RYC-2011-0778 | |
dc.relation | info:eu-repo/grantAgreement/MINECO/BES-2013-065642 | |
dc.rights | info:eu-repo/semantics/openAccess | es |
dc.subject | photoactivatable complexes | es |
dc.subject | ruthenium | es |
dc.subject | ruthenium arene | es |
dc.subject | PDT | es |
dc.subject | DFT | es |
dc.subject | photochemistry | es |
dc.subject | density-functional theory | es |
dc.subject | molecula calculations | es |
dc.subject | excitation-energies | es |
dc.subject | ruthenium(II) | es |
dc.subject | cancer | es |
dc.subject | potentials | es |
dc.subject | mechanism | es |
dc.subject | continuum | es |
dc.subject | ligands | es |
dc.subject | atoms | es |
dc.title | Photorelease of Pyridyl Esters in Organometallic Ru(II) Arene Complexes | es |
dc.type | info:eu-repo/semantics/article | es |
dc.rights.holder | © 2015 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article
distributed under the terms and conditions of the Creative Commons Attribution license
(http://creativecommons.org/licenses/by/4.0/). | es |
dc.relation.publisherversion | http://www.mdpi.com/1420-3049/20/4/7276 | es |
dc.identifier.doi | 10.3390/molecules20047276 | |
dc.departamentoes | Química inorgánica | es_ES |
dc.departamentoeu | Kimika ez-organikoa | es_ES |
dc.subject.categoria | CHEMISTRY, ORGANIC | |