Luminescence spectral analysis for Eu(III), and the dinuclear (Zn(II), Cu(II)) complexes with organic ligands by quantum chemical methods

Kazunaka Endo, Tomonori Ida, Atsuo Yamazaki, Takashiro Akitsu, Yuko Hasegawa

Research output: Contribution to journalArticle

Abstract

We are very interested in elucidating the theoretical reason why the luminescence of Eu(III)-organo-ligand complexes is enhanced in the presence of Zn(II)-Schiff base complexes, or quenched in the addition of Cu(II) ones. The reason for luminescence enhanced and quenching spectra is deduced from the dynamic (time-dependent) and static (time-independent) standpoints. In the dynamic behavior, we describe that such luminescence spectra depend upon the lifetimes of electron populations at the excited state for their metal-complexes by considering experimental investigations of Eu(III), Zn(II), Cu(II), and dinuclear Eu(III)-(Zn(II), or Cu(II)) complexes with organo-ligands. We also consider the chemical rate equations to form the dinuclear metal complexes, and derive the new equation for the ratio of quantum yields to estimate lifetimes of the Zn(II)- and Cu(II)-saltn complexes. From the static viewpoint, electronic states of septet Eu(III) (as an electron donor), singlet Zn(II) {(or doublet Cu(II)) as an electron acceptor}, and the dinucleus septet Eu(III)⋅Zn(II) (or octet Eu(III)⋅Cu(II)) complexes with organo-ligands are calculated by using DFT and TD-DFT methods. We discuss that the simulated UV–Vis spectra in the range of 450–700 nm reflect to the enhanced Eu(III)⋅Zn(II) and quenching Eu(III)⋅Cu(II) peaks with the experimental ones.

Original languageEnglish
Article number110552
JournalChemical Physics
Volume529
DOIs
Publication statusPublished - 15 Jan 2020

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Spectrum analysis
spectrum analysis
Luminescence
Coordination Complexes
luminescence
Ligands
Discrete Fourier transforms
ligands
Electrons
Quenching
quenching
life (durability)
electrons
Schiff Bases
octets
Electronic states
Quantum yield
Excited states
metals
imines

Cite this

@article{a721598a650c417e971ae03e1eabd90f,
title = "Luminescence spectral analysis for Eu(III), and the dinuclear (Zn(II), Cu(II)) complexes with organic ligands by quantum chemical methods",
abstract = "We are very interested in elucidating the theoretical reason why the luminescence of Eu(III)-organo-ligand complexes is enhanced in the presence of Zn(II)-Schiff base complexes, or quenched in the addition of Cu(II) ones. The reason for luminescence enhanced and quenching spectra is deduced from the dynamic (time-dependent) and static (time-independent) standpoints. In the dynamic behavior, we describe that such luminescence spectra depend upon the lifetimes of electron populations at the excited state for their metal-complexes by considering experimental investigations of Eu(III), Zn(II), Cu(II), and dinuclear Eu(III)-(Zn(II), or Cu(II)) complexes with organo-ligands. We also consider the chemical rate equations to form the dinuclear metal complexes, and derive the new equation for the ratio of quantum yields to estimate lifetimes of the Zn(II)- and Cu(II)-saltn complexes. From the static viewpoint, electronic states of septet Eu(III) (as an electron donor), singlet Zn(II) {(or doublet Cu(II)) as an electron acceptor}, and the dinucleus septet Eu(III)⋅Zn(II) (or octet Eu(III)⋅Cu(II)) complexes with organo-ligands are calculated by using DFT and TD-DFT methods. We discuss that the simulated UV–Vis spectra in the range of 450–700 nm reflect to the enhanced Eu(III)⋅Zn(II) and quenching Eu(III)⋅Cu(II) peaks with the experimental ones.",
author = "Kazunaka Endo and Tomonori Ida and Atsuo Yamazaki and Takashiro Akitsu and Yuko Hasegawa",
year = "2020",
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doi = "10.1016/j.chemphys.2019.110552",
language = "English",
volume = "529",
journal = "Chemical Physics",
issn = "0301-0104",
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Luminescence spectral analysis for Eu(III), and the dinuclear (Zn(II), Cu(II)) complexes with organic ligands by quantum chemical methods. / Endo, Kazunaka; Ida, Tomonori; Yamazaki, Atsuo; Akitsu, Takashiro; Hasegawa, Yuko.

In: Chemical Physics, Vol. 529, 110552, 15.01.2020.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Luminescence spectral analysis for Eu(III), and the dinuclear (Zn(II), Cu(II)) complexes with organic ligands by quantum chemical methods

AU - Endo, Kazunaka

AU - Ida, Tomonori

AU - Yamazaki, Atsuo

AU - Akitsu, Takashiro

AU - Hasegawa, Yuko

PY - 2020/1/15

Y1 - 2020/1/15

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AB - We are very interested in elucidating the theoretical reason why the luminescence of Eu(III)-organo-ligand complexes is enhanced in the presence of Zn(II)-Schiff base complexes, or quenched in the addition of Cu(II) ones. The reason for luminescence enhanced and quenching spectra is deduced from the dynamic (time-dependent) and static (time-independent) standpoints. In the dynamic behavior, we describe that such luminescence spectra depend upon the lifetimes of electron populations at the excited state for their metal-complexes by considering experimental investigations of Eu(III), Zn(II), Cu(II), and dinuclear Eu(III)-(Zn(II), or Cu(II)) complexes with organo-ligands. We also consider the chemical rate equations to form the dinuclear metal complexes, and derive the new equation for the ratio of quantum yields to estimate lifetimes of the Zn(II)- and Cu(II)-saltn complexes. From the static viewpoint, electronic states of septet Eu(III) (as an electron donor), singlet Zn(II) {(or doublet Cu(II)) as an electron acceptor}, and the dinucleus septet Eu(III)⋅Zn(II) (or octet Eu(III)⋅Cu(II)) complexes with organo-ligands are calculated by using DFT and TD-DFT methods. We discuss that the simulated UV–Vis spectra in the range of 450–700 nm reflect to the enhanced Eu(III)⋅Zn(II) and quenching Eu(III)⋅Cu(II) peaks with the experimental ones.

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JF - Chemical Physics

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