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

INSTITUTE OF CHEMISTRY

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

7 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

Access to Document

10.1016/j.cplett.2017.09.065

Cite this

@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 = "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",

publisher = "Elsevier",

}

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 - 2017/11/16

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

UR - http://www.scopus.com/inward/record.url?scp=85030642878&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2017.09.065

DO - 10.1016/j.cplett.2017.09.065

M3 - Article

AN - SCOPUS:85030642878

SN - 0009-2614

VL - 688

SP - 66

EP - 73

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

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

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this