Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex

César Zúñiga, Diego P. Oyarzún, Rudy Martin-Transaco, Mauricio Yáñez-S, Alejandra Tello, Mauricio Fuentealba, Plinio Cantero-López, Ramiro Arratia-Pérez

Resultado de la investigación: Contribución a una revistaArtículo

2 Citas (Scopus)

Resumen

In this work, new fac-Re(CO)3(PyCOOH)2Cl 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[U+202F]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.

Idioma originalInglés
Páginas (desde-hasta)66-73
Número de páginas8
PublicaciónChemical Physics Letters
Volumen688
DOI
EstadoEn prensa - 2017

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

Huella Profundice en los temas de investigación de 'Synthesis, characterization and relativistic DFT studies of fac-Re(CO)<sub>3</sub>(isonicotinic acid)<sub>2</sub>Cl complex'. En conjunto forman una huella única.

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    Zúñiga, C., Oyarzún, D. P., Martin-Transaco, R., Yáñez-S, M., Tello, A., Fuentealba, M., Cantero-López, P., & Arratia-Pérez, R. (Aceptado/En prensa). Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex. Chemical Physics Letters, 688, 66-73. https://doi.org/10.1016/j.cplett.2017.09.065