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

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2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)66-73
Number of pages8
JournalChemical Physics Letters
Volume688
DOIs
Publication statusAccepted/In press - 2017

Keywords

  • Isonicotinic acid
  • Relativistic DFT calculations
  • Rhenium (I) complex
  • UV-vis spectrum

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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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. (Accepted/In press). 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