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Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes
The frontier molecular orbitals, UV–Vis absorption spectra, charge transfer (CT) and triplet excited states of 12 expanded D–A porphyrin/benzoporphyrin complexes were investigated using the density functional theory (DFT) method and time-dependent DFT in this work. The results showed that thiophene...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6366163/ https://www.ncbi.nlm.nih.gov/pubmed/30800371 http://dx.doi.org/10.1098/rsos.181199 |
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author | Jiang, Jie Guo, Shengwei Wang, Xiaorong Xu, Liyan Li, Qiang Zhang, Xiaoxin |
author_facet | Jiang, Jie Guo, Shengwei Wang, Xiaorong Xu, Liyan Li, Qiang Zhang, Xiaoxin |
author_sort | Jiang, Jie |
collection | PubMed |
description | The frontier molecular orbitals, UV–Vis absorption spectra, charge transfer (CT) and triplet excited states of 12 expanded D–A porphyrin/benzoporphyrin complexes were investigated using the density functional theory (DFT) method and time-dependent DFT in this work. The results showed that thiophene was an effective fragment for absorption of ‘long wavelength’, while the benzoporphyrin worked on the ‘short wavelength’, which was derived from its saddle-shaped structure; this expanded D–A conjugated system had a mild CT process with anthraquinone/isoindigo as acceptors and a strong CT process with naphtoquinone as acceptor. In addition, based on the simulation of the triplet state, the theoretical phosphorescence wavelength range of this series of derivatives was between 1000 and 1200 nm. This study is expected to assist the design of conjugated porphyrin for the field of porphyrin chemistry. |
format | Online Article Text |
id | pubmed-6366163 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | The Royal Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-63661632019-02-22 Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes Jiang, Jie Guo, Shengwei Wang, Xiaorong Xu, Liyan Li, Qiang Zhang, Xiaoxin R Soc Open Sci Chemistry The frontier molecular orbitals, UV–Vis absorption spectra, charge transfer (CT) and triplet excited states of 12 expanded D–A porphyrin/benzoporphyrin complexes were investigated using the density functional theory (DFT) method and time-dependent DFT in this work. The results showed that thiophene was an effective fragment for absorption of ‘long wavelength’, while the benzoporphyrin worked on the ‘short wavelength’, which was derived from its saddle-shaped structure; this expanded D–A conjugated system had a mild CT process with anthraquinone/isoindigo as acceptors and a strong CT process with naphtoquinone as acceptor. In addition, based on the simulation of the triplet state, the theoretical phosphorescence wavelength range of this series of derivatives was between 1000 and 1200 nm. This study is expected to assist the design of conjugated porphyrin for the field of porphyrin chemistry. The Royal Society 2019-01-23 /pmc/articles/PMC6366163/ /pubmed/30800371 http://dx.doi.org/10.1098/rsos.181199 Text en © 2019 The Authors. http://creativecommons.org/licenses/by/4.0/ Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited. |
spellingShingle | Chemistry Jiang, Jie Guo, Shengwei Wang, Xiaorong Xu, Liyan Li, Qiang Zhang, Xiaoxin Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes |
title | Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes |
title_full | Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes |
title_fullStr | Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes |
title_full_unstemmed | Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes |
title_short | Theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes |
title_sort | theoretical investigation of the structural and spectroscopic properties of expanded metalloporphyrin complexes |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6366163/ https://www.ncbi.nlm.nih.gov/pubmed/30800371 http://dx.doi.org/10.1098/rsos.181199 |
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