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: Article

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 originalEnglish
Páginas (desde-hasta)66-73
Número de páginas8
PublicaciónChemical Physics Letters
Volumen688
DOI
EstadoAccepted/In press - 2017

Huella dactilar

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

ASJC Scopus subject areas

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

Citar esto

Zúñiga, C., Oyarzún, D. P., Martin-Transaco, R., Yáñez-S, M., Tello, A., Fuentealba, M., ... 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
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. En: Chemical Physics Letters. 2017 ; Vol. 688. pp. 66-73.
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title = "Synthesis, characterization and relativistic DFT studies of fac-Re(CO)3(isonicotinic acid)2Cl complex",
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.

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

Resultado de la investigación: Article

TY - JOUR

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

Y1 - 2017

N2 - 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.

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.

KW - Isonicotinic acid

KW - Relativistic DFT calculations

KW - Rhenium (I) complex

KW - UV-vis spectrum

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