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http://hdl.handle.net/10261/89134
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dc.contributor.author | Pérez-Torralba, Marta | - |
dc.contributor.author | Claramunt, Rosa M. | - |
dc.contributor.author | García, M. Ángeles | - |
dc.contributor.author | López, Concepción | - |
dc.contributor.author | Torralba, M. Carmen | - |
dc.contributor.author | Torres, M. Rosario | - |
dc.contributor.author | Alkorta, Ibon | - |
dc.contributor.author | Elguero, José | - |
dc.date.accessioned | 2014-01-08T12:14:53Z | - |
dc.date.available | 2014-01-08T12:14:53Z | - |
dc.date.issued | 2013 | - |
dc.identifier.citation | Beilstein Journal of Organic Chemistry 9 : 2156–2167 (2013) | es_ES |
dc.identifier.uri | http://hdl.handle.net/10261/89134 | - |
dc.description.abstract | Two novel tetrafluorinated 1,5-benzodiazepinones were synthesized and their X-ray structures determined. 6,7,8,9-Tetrafluoro-4- methyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one crystallizes in the monoclinic P21/c space group and 6,7,8,9-tetrafluoro-1,4- dimethyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one in the triclinic P−1 space group. Density functional theory studies at the B3LYP/6-311++G(d,p) level were carried out on these compounds and on four non-fluorinated derivatives, allowing to calculate geometries, tautomeric energies and ring-inversion barriers, that were compared with the experimental results obtained by static and dynamic NMR in solution and in solid state. | es_ES |
dc.description.sponsorship | This work has been financed by the Spanish MICINN (CTQ2009-13129-C02-02 and CTQ2010-16122) and by the Comunidad Autónoma de Madrid (Project MADRISOLAR2, ref S2009/PPQ-1533) | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Beilstein-Institut für Literatur der Organischen Chemie | es_ES |
dc.rights | openAccess | es_ES |
dc.subject | Benzodiazepinones | es_ES |
dc.subject | DFT | es_ES |
dc.subject | GIAO calculations | es_ES |
dc.subject | inversion barriers | es_ES |
dc.subject | multinuclear NMR | es_ES |
dc.subject | tautomerism | es_ES |
dc.subject | X-ray structures | es_ES |
dc.title | Structure of 1,5-benzodiazepinones in the solid state and in solution: Effect of the fluorination in the six-membered ring | es_ES |
dc.type | artículo | es_ES |
dc.identifier.doi | 10.3762/bjoc.9.253 | - |
dc.description.peerreviewed | Peer reviewed | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.3762/bjoc.9.253 | es_ES |
dc.identifier.pmid | 24204428 | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
item.languageiso639-1 | en | - |
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