Zúñiga, CésarCésarZúñigaOyarzún, Diego P.Diego P.OyarzúnMartin-Transaco, RudyRudyMartin-TransacoYanez, MauricioMauricioYanezTello, AlejandraAlejandraTelloFuentealba, MauricioMauricioFuentealbaCantero-López, PlinioPlinioCantero-LópezArratia-Pérez, RamiroRamiroArratia-Pérez2026-10-192026-10-192017-11Zúñiga, César; Oyarzún, Diego P.; Martin-Transaco, Rudy; Yanez, Mauricio; Tello, Alejandra; Fuentealba, Mauricio; Cantero-López, Plinio; Arratia-Pérez, Ramiro (2017-11). Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinicacid)2Cl complex. CHEMICAL PHYSICS LETTERS, 688, 66-73. https://doi.org/10.1016/j.cplett.2017.09.0650009-26141873-4448https://hdl.handle.net/20.500.12740/25473In this work, new fac-Re(CO)(3)(PyCOOH)(2)Cl from isonicotinic acid ligand has been prepared. The complex was characterized by structural (single-crystal X-ray diffraction), elemental analysis and spectroscopic (FTIR, NMR, UV-vis spectroscopy) methods. DFT and TDDFT calculations were performed to obtain the electronic transitions involved in their UV-Vis spectrum. The excitation energies agree with the experimental results. The TDDFT calculations suggest that experimental mixed absorption bands at 270 and 314 nm could be assigned to (MLCT-LLCT)/MLCT transitions. Natural Bond Orbitals (NBO) approach has enabled studying the effects of bonding interactions. E(2) energies confirm the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule. (C) 2017 Elsevier B.V. All rights reserved.enRhenium (I) complexIsonicotinic acidRelativistic DFT calculationsUV-vis spectrumArticulohttps://doi.org/10.1016/j.cplett.2017.09.065