02299naa a2200277 a 450000100080000000500110000800800410001902400560006010000230011624501500013926000090028930000160029852013890031465300210170365300370172465300190176165300220178070000270180270000200182970000270184970000210187670000190189770000220191670000190193877300640195721326332022-06-10       2021    bl uuuu     u00u1 u    #d7 ahttps://dx.doi.org/10.21577/0103-5053.202100712DOI1 aSILVEIRA, R. G. da  aSynthesis, structure determination and catalytic activity of a novel Ruthenium(II) [RuCl(dppb)(44bipy)(4-pic)]PF6 complex.h[electronic resource]  c2021  a1802 - 1818  aThis work reports the synthesis, structure and catalytic activity of a novel ruthenium(II) complex, [RuCl(dppb)(44bipy)(4-pic)]PF6 (where dppb = 1,4-bis(diphenylphosphine)butane; 44bipy = 4,4’-dimethyl-2,2’-dipyridyl; 4-pic = 4-picoline). The molecular structure and catalytic activity were studied by Fourier transform infrared (FTIR), UV-Vis and nuclear magnetic resonance (NMR) spectroscopies, cyclic voltammetry, and X-ray crystallography, while the electronic structure was investigated by density-functional theory (DFT) and time dependent DFT (TD-DFT) methods. Electrochemical studies showed the substitution of the chlorido ligand from the precursor by the 4-pic ligand, exhibiting the RuII/RuIII process at 1.21 V. The structure of the compound was optimized using DFT simulations and showed data similar to the X-ray structure. The UV-Vis absorption spectrum showed a good agreement with TD-DFT simulations. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies were determined at the Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level. The study of the catalytic activity in the transfer hydrogenation of ketones by the 1 H NMR showed efficient transfer hydrogenation reaction at 60 ºC, employing acetophenone as substrate and resulting in a high conversion. The formation of two ruthenium-hydride species was observed.  aDFT calculations  aHydrogenation transfer catalysis  aNMR monitoring  aRuthenium complex1 aHIGUERA-PADILLA, A. R.1 aCUNHA, B. N. da1 aARAÚJO-NETO, J. H. de1 aCATÃO, A. J. L.1 aCOLNAGO, L. A.1 aCASTELLANO, E. E.1 aBATISTA, A. A.  tJournal of the Brazilian Chemical Societygv. 32, n. 9 2021