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 DANIEL FUENTEALBA CARRASCO; Plinio Cantero-López; Ramiro Arratia-Pérez

doi:10.1016/j.cplett.2017.09.065

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 DANIEL FUENTEALBA CARRASCO, Plinio Cantero-López, Ramiro Arratia-Pérez

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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 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 language	English
Pages (from-to)	66-73
Number of pages	8
Journal	Chemical Physics Letters
Volume	688
DOIs	https://doi.org/10.1016/j.cplett.2017.09.065
State	Published - 16 Nov 2017

Keywords

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

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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 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.",

keywords = "Isonicotinic acid, Relativistic DFT calculations, Rhenium (I) complex, UV–vis spectrum",

author = "C{\'e}sar Z{\'u}{\~n}iga and Oyarz{\'u}n, {Diego P.} and Rudy Martin-Transaco and Mauricio Y{\'a}{\~n}ez-S and Alejandra Tello and {FUENTEALBA CARRASCO}, {MAURICIO DANIEL} and Plinio Cantero-L{\'o}pez and Ramiro Arratia-P{\'e}rez",

year = "2017",

month = nov,

day = "16",

doi = "10.1016/j.cplett.2017.09.065",

language = "English",

volume = "688",

pages = "66--73",

journal = "Chemical Physics Letters",

issn = "0009-2614",

}

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 CARRASCO, MAURICIO DANIEL; Cantero-López, Plinio; Arratia-Pérez, Ramiro.

In: Chemical Physics Letters, Vol. 688, 16.11.2017, p. 66-73.

Research output: Contribution to journal › Article › peer-review

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 CARRASCO, MAURICIO DANIEL

AU - Cantero-López, Plinio

AU - Arratia-Pérez, Ramiro

PY - 2017/11/16

Y1 - 2017/11/16

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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 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

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