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

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 Fuentealba, Plinio Cantero-López, Ramiro Arratia-Pérez

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6 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
Externally published	Yes

Keywords

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

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10.1016/j.cplett.2017.09.065

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@article{cde2c7472e3043e996a7db8f2fdcfdf6,

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 Mauricio Fuentealba and Plinio Cantero-L{\'o}pez and Ramiro Arratia-P{\'e}rez",

note = "Funding Information: We are grateful to project PMI-UAB 1301 of Universidad Andres Bello for the financial support for this study, to the Iniciativa Cient{\'i}fica Milenio (ICM) RC 120001 del Ministerio de Econom{\'i}a, Fomento y Turismo del Gobierno de Chile. P.C.L. acknowledges CONICYT PCHA/Doctorado Nacional/2013-63130037 for his PhD fellowship and Andres Bello University (internal project DI-712-15/I). R. M.-T. We also thank the support from the grant FONDECYT-3150205 and M. Y.-S. thanks to DICYT-USACH Project 021541YS. A. T. thanks the Universidad de Atacama for project DIUDA 22339. Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

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",

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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

N1 - Funding Information: We are grateful to project PMI-UAB 1301 of Universidad Andres Bello for the financial support for this study, to the Iniciativa Científica Milenio (ICM) RC 120001 del Ministerio de Economía, Fomento y Turismo del Gobierno de Chile. P.C.L. acknowledges CONICYT PCHA/Doctorado Nacional/2013-63130037 for his PhD fellowship and Andres Bello University (internal project DI-712-15/I). R. M.-T. We also thank the support from the grant FONDECYT-3150205 and M. Y.-S. thanks to DICYT-USACH Project 021541YS. A. T. thanks the Universidad de Atacama for project DIUDA 22339. Publisher Copyright: © 2017 Elsevier B.V.

PY - 2017/11/16

Y1 - 2017/11/16

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 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 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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U2 - 10.1016/j.cplett.2017.09.065

DO - 10.1016/j.cplett.2017.09.065

M3 - Article

AN - SCOPUS:85030642878

VL - 688

SP - 66

EP - 73

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

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

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Keywords

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