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

Research output: Contribution to journalArticle

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

Fingerprint

Isonicotinic Acids
Carbon Monoxide
Discrete Fourier transforms
acids
Excitation energy
synthesis
Ultraviolet spectroscopy
Charge transfer
Absorption spectra
charge transfer
Nuclear magnetic resonance
Single crystals
occurrences
Ligands
absorption spectra
X ray diffraction
orbitals
nuclear magnetic resonance
ligands
Molecules

Keywords

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

ASJC Scopus subject areas

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

Cite this

Zúñiga, C., Oyarzún, D. P., Martin-Transaco, R., Yáñez-S, M., Tello, A., Fuentealba, M., ... 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
Zúñiga, César ; Oyarzún, Diego P. ; Martin-Transaco, Rudy ; Yáñez-S, Mauricio ; Tello, Alejandra ; Fuentealba, Mauricio ; Cantero-López, Plinio ; Arratia-Pérez, Ramiro. / Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex. In: Chemical Physics Letters. 2017 ; Vol. 688. pp. 66-73.
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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.",
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Zúñiga, C, Oyarzún, DP, Martin-Transaco, R, Yáñez-S, M, Tello, A, Fuentealba, M, Cantero-López, P & Arratia-Pérez, R 2017, 'Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex', Chemical Physics Letters, vol. 688, pp. 66-73. https://doi.org/10.1016/j.cplett.2017.09.065

Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex. / Zúñiga, César; Oyarzún, Diego P.; Martin-Transaco, Rudy; Yáñez-S, Mauricio; Tello, Alejandra; Fuentealba, Mauricio; Cantero-López, Plinio; Arratia-Pérez, Ramiro.

In: Chemical Physics Letters, Vol. 688, 2017, p. 66-73.

Research output: Contribution to journalArticle

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T1 - Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex

AU - Zúñiga, César

AU - Oyarzún, Diego P.

AU - Martin-Transaco, Rudy

AU - Yáñez-S, Mauricio

AU - Tello, Alejandra

AU - Fuentealba, Mauricio

AU - Cantero-López, Plinio

AU - Arratia-Pérez, Ramiro

PY - 2017

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AB - 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.

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