Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)<sub>3</sub>Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study

Dereje Fedasa; Dunkana Negussa; Alemu Talema

doi:doi:10.11648/j.ijctc.20200802.11

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Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)₃Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study

Dereje Fedasa, Dunkana Negussa, Alemu Talema

Received: 5 March 2020 Accepted: 24 March 2020 Published: 11 November 2020

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Abstract

The electronic structure, absorption and emission spectra, as well as phosphorescence efficiency of Re(I) tricarbonyl complexes of a general formula fac-[Re(I)(CO)₃(L)(R-N^N)](L = Cl; N^N = 2, 2’-bipyridine; R = -H, 1; -NO₂, 2; -PhNO₂, 3; -NH₂, 4; -TPA (triphenylamine), 5) were investigated by using density functional theory(DFT) and time dependents density functional theory (TDDFT) methods. The calculated results reveal that introductions of the Electron with drawing group (EWG) and Electron donating group (EDG) on the R position of 2, 2’-bipyridine ligand. When EWG (-NO₂ and -PhNO₂) are introduced into complex 2 and 3, the lowest energy absorption and emission bands are red shifted compared with that of complex 1. On the contrary, the introduction of the EDG (-NH₂ and -TPA) in complex 4 and 5 cause corresponding blue shifted. The solvent effect on absorption and emission spectrum indicates that the lowest energy absorption and emission bands have red shifts with the decrease of solvent polarity. The electronic affinity (EA), ionization potential (IP) and reorganization energy (λ) results show that complex 5 is suitable to be used as an emitter in phosphorescence organic light emitting diodes (PHOLEDs). Meanwhile the emission quantum yield of complex 5 is possibly higher than that of other complexes.

DOI	10.11648/j.ijctc.20200802.11
Published in	International Journal of Computational and Theoretical Chemistry (Volume 8, Issue 2, December 2020)
Page(s)	27-39
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Electronic Structure, Internal Quantum Efficiency, Luminescence, Phosphorescence and Photophysical Properties

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Dereje Fedasa, Dunkana Negussa, Alemu Talema. (2020). Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study. International Journal of Computational and Theoretical Chemistry, 8(2), 27-39. https://doi.org/10.11648/j.ijctc.20200802.11

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ACS Style

Dereje Fedasa; Dunkana Negussa; Alemu Talema. Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study. Int. J. Comput. Theor. Chem. 2020, 8(2), 27-39. doi: 10.11648/j.ijctc.20200802.11

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AMA Style

Dereje Fedasa, Dunkana Negussa, Alemu Talema. Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study. Int J Comput Theor Chem. 2020;8(2):27-39. doi: 10.11648/j.ijctc.20200802.11

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@article{10.11648/j.ijctc.20200802.11,
  author = {Dereje Fedasa and Dunkana Negussa and Alemu Talema},
  title = {Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {8},
  number = {2},
  pages = {27-39},
  doi = {10.11648/j.ijctc.20200802.11},
  url = {https://doi.org/10.11648/j.ijctc.20200802.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20200802.11},
  abstract = {The electronic structure, absorption and emission spectra, as well as phosphorescence efficiency of Re(I) tricarbonyl complexes of a general formula fac-[Re(I)(CO)3(L)(R-N^N)](L = Cl; N^N = 2, 2’-bipyridine; R = -H, 1; -NO2, 2; -PhNO2, 3; -NH2, 4; -TPA (triphenylamine), 5) were investigated by using density functional theory(DFT) and time dependents density functional theory (TDDFT) methods. The calculated results reveal that introductions of the Electron with drawing group (EWG) and Electron donating group (EDG) on the R position of 2, 2’-bipyridine ligand. When EWG (-NO2 and -PhNO2) are introduced into complex 2 and 3, the lowest energy absorption and emission bands are red shifted compared with that of complex 1. On the contrary, the introduction of the EDG (-NH2 and -TPA) in complex 4 and 5 cause corresponding blue shifted. The solvent effect on absorption and emission spectrum indicates that the lowest energy absorption and emission bands have red shifts with the decrease of solvent polarity. The electronic affinity (EA), ionization potential (IP) and reorganization energy (λ) results show that complex 5 is suitable to be used as an emitter in phosphorescence organic light emitting diodes (PHOLEDs). Meanwhile the emission quantum yield of complex 5 is possibly higher than that of other complexes.},
 year = {2020}
}

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TY  - JOUR
T1  - Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study
AU  - Dereje Fedasa
AU  - Dunkana Negussa
AU  - Alemu Talema
Y1  - 2020/11/11
PY  - 2020
N1  - https://doi.org/10.11648/j.ijctc.20200802.11
DO  - 10.11648/j.ijctc.20200802.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 27
EP  - 39
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20200802.11
AB  - The electronic structure, absorption and emission spectra, as well as phosphorescence efficiency of Re(I) tricarbonyl complexes of a general formula fac-[Re(I)(CO)3(L)(R-N^N)](L = Cl; N^N = 2, 2’-bipyridine; R = -H, 1; -NO2, 2; -PhNO2, 3; -NH2, 4; -TPA (triphenylamine), 5) were investigated by using density functional theory(DFT) and time dependents density functional theory (TDDFT) methods. The calculated results reveal that introductions of the Electron with drawing group (EWG) and Electron donating group (EDG) on the R position of 2, 2’-bipyridine ligand. When EWG (-NO2 and -PhNO2) are introduced into complex 2 and 3, the lowest energy absorption and emission bands are red shifted compared with that of complex 1. On the contrary, the introduction of the EDG (-NH2 and -TPA) in complex 4 and 5 cause corresponding blue shifted. The solvent effect on absorption and emission spectrum indicates that the lowest energy absorption and emission bands have red shifts with the decrease of solvent polarity. The electronic affinity (EA), ionization potential (IP) and reorganization energy (λ) results show that complex 5 is suitable to be used as an emitter in phosphorescence organic light emitting diodes (PHOLEDs). Meanwhile the emission quantum yield of complex 5 is possibly higher than that of other complexes.
VL  - 8
IS  - 2
ER  -

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Author Information

Dereje Fedasa

Department of Chemistry, College of Natural and Computational Sciences, Injibara University, Injibara, Ethiopia
Dunkana Negussa

Department of Chemistry, College of Natural and Computational Sciences, Wollega University, Nekemte, Ethiopia
Alemu Talema

Department of Chemistry, College of Natural and Computational Sciences, Injibara University, Injibara, Ethiopia

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Dereje Fedasa, Dunkana Negussa, Alemu Talema. (2020). Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study. International Journal of Computational and Theoretical Chemistry, 8(2), 27-39. https://doi.org/10.11648/j.ijctc.20200802.11

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ACS Style

Dereje Fedasa; Dunkana Negussa; Alemu Talema. Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study. Int. J. Comput. Theor. Chem. 2020, 8(2), 27-39. doi: 10.11648/j.ijctc.20200802.11

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AMA Style

Dereje Fedasa, Dunkana Negussa, Alemu Talema. Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study. Int J Comput Theor Chem. 2020;8(2):27-39. doi: 10.11648/j.ijctc.20200802.11

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@article{10.11648/j.ijctc.20200802.11,
  author = {Dereje Fedasa and Dunkana Negussa and Alemu Talema},
  title = {Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {8},
  number = {2},
  pages = {27-39},
  doi = {10.11648/j.ijctc.20200802.11},
  url = {https://doi.org/10.11648/j.ijctc.20200802.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20200802.11},
  abstract = {The electronic structure, absorption and emission spectra, as well as phosphorescence efficiency of Re(I) tricarbonyl complexes of a general formula fac-[Re(I)(CO)3(L)(R-N^N)](L = Cl; N^N = 2, 2’-bipyridine; R = -H, 1; -NO2, 2; -PhNO2, 3; -NH2, 4; -TPA (triphenylamine), 5) were investigated by using density functional theory(DFT) and time dependents density functional theory (TDDFT) methods. The calculated results reveal that introductions of the Electron with drawing group (EWG) and Electron donating group (EDG) on the R position of 2, 2’-bipyridine ligand. When EWG (-NO2 and -PhNO2) are introduced into complex 2 and 3, the lowest energy absorption and emission bands are red shifted compared with that of complex 1. On the contrary, the introduction of the EDG (-NH2 and -TPA) in complex 4 and 5 cause corresponding blue shifted. The solvent effect on absorption and emission spectrum indicates that the lowest energy absorption and emission bands have red shifts with the decrease of solvent polarity. The electronic affinity (EA), ionization potential (IP) and reorganization energy (λ) results show that complex 5 is suitable to be used as an emitter in phosphorescence organic light emitting diodes (PHOLEDs). Meanwhile the emission quantum yield of complex 5 is possibly higher than that of other complexes.},
 year = {2020}
}

Copy | Download

TY  - JOUR
T1  - Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study
AU  - Dereje Fedasa
AU  - Dunkana Negussa
AU  - Alemu Talema
Y1  - 2020/11/11
PY  - 2020
N1  - https://doi.org/10.11648/j.ijctc.20200802.11
DO  - 10.11648/j.ijctc.20200802.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 27
EP  - 39
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20200802.11
AB  - The electronic structure, absorption and emission spectra, as well as phosphorescence efficiency of Re(I) tricarbonyl complexes of a general formula fac-[Re(I)(CO)3(L)(R-N^N)](L = Cl; N^N = 2, 2’-bipyridine; R = -H, 1; -NO2, 2; -PhNO2, 3; -NH2, 4; -TPA (triphenylamine), 5) were investigated by using density functional theory(DFT) and time dependents density functional theory (TDDFT) methods. The calculated results reveal that introductions of the Electron with drawing group (EWG) and Electron donating group (EDG) on the R position of 2, 2’-bipyridine ligand. When EWG (-NO2 and -PhNO2) are introduced into complex 2 and 3, the lowest energy absorption and emission bands are red shifted compared with that of complex 1. On the contrary, the introduction of the EDG (-NH2 and -TPA) in complex 4 and 5 cause corresponding blue shifted. The solvent effect on absorption and emission spectrum indicates that the lowest energy absorption and emission bands have red shifts with the decrease of solvent polarity. The electronic affinity (EA), ionization potential (IP) and reorganization energy (λ) results show that complex 5 is suitable to be used as an emitter in phosphorescence organic light emitting diodes (PHOLEDs). Meanwhile the emission quantum yield of complex 5 is possibly higher than that of other complexes.
VL  - 8
IS  - 2
ER  -

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