Gómez, JohanaLeiva, NelsonArancibia, RodrigoOyarzo, JuanBuono-Cuore, Gonzalo E.Klahn, HugoArtigas, VaniaFuentealba, MauricioBosque Pueyo, RamónAullón López, GabrielLópez Martínez, Ma. ConcepciónFont Bardia, Ma. MercedesCalvet Pallàs, Maria Teresa2020-06-022020-06-022016-06-180022-328Xhttps://hdl.handle.net/2445/163726The synthesis of novel cyrhetrenyl hydrazones of general formula [Re{(η5-C5H4)single bondC(R1) = NNHR2}(CO)3] {with R1 = H and R2 = 4-NO2single bondC6H4 (4a), C6H5 (4b) or H (4c) or R1 = Me and R2 = 4-NO2single bondC6H4 (5a), C6H5 (5b) or H (5c)} is described. Compounds 4a-4c and 5a-5c were characterized by mass spectrometry and IR spectroscopy. 1H and 13C{1H} NMR studies revealed that 4a-4c and 5a-5c adopt the anti-(E) configuration in solution. X-ray crystal structures of compounds 4a and 5c confirmed the trans-arrangement of the cyrhetrenyl 'Re(η5-C5H4)(CO)3' and the -NHR2 moieties and the existence of strong hydrogen bonds involving the single bondNHsingle bond unit. Molecular Orbital calculations at a DFT level have also been carried out in order to rationalize the influence of the nature of the substituent R3 of [R3CH = NNH(4-NO2single bondC6H4)] (R3 = ferrocenyl, (3a), cyrhetrenyl (4a), phenyl (6a) or cymantrenyl (7a) on the electronic delocalization, the nucleophilicity of the imine carbon, the polarizability and hyperpolarizability of these compounds, and computational studies using time-dependent density functional (TD-DFT) calculations have also been carried out in order to assign the bands detected in their electronic spectra and to explain the effect produced by the solvent.29 p.application/pdfengcc-by-nc-nd (c) Elsevier B.V., 2016http://creativecommons.org/licenses/by-nc-nd/3.0/esEstructura cristal·lina (Sòlids)Compostos orgànicsLayer structure (Solids)Organic compoundsinfo:eu-repo/semantics/article6633412020-06-02info:eu-repo/semantics/openAccess