Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials
Ionic liquid cations (ILCs) have been utilized in hybrid organic-inorganic perovskites (HOIPs) to enhance their photoluminescence performance. However, the high number of possible cations and anions needed to form ILCs makes the experimental measurement time and cost consuming. Computational methods...
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ftpubmed:oai:pubmedcentral.nih.gov:9280383 2023-05-15T17:53:46+02:00 Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials Kusumawati, Yuly Ivansyah, Athar L. Ali, Badrut T.I. Kurnia, Kiki A. Hutama, Aulia S. Fansuri, Hamzah 2022-03-15 http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9280383/ http://www.ncbi.nlm.nih.gov/pubmed/35846445 https://doi.org/10.1016/j.heliyon.2022.e09121 en eng Elsevier http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9280383/ http://www.ncbi.nlm.nih.gov/pubmed/35846445 http://dx.doi.org/10.1016/j.heliyon.2022.e09121 © 2022 The Authors https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). CC-BY-NC-ND Heliyon Research Article Text 2022 ftpubmed https://doi.org/10.1016/j.heliyon.2022.e09121 2022-07-31T01:28:39Z Ionic liquid cations (ILCs) have been utilized in hybrid organic-inorganic perovskites (HOIPs) to enhance their photoluminescence performance. However, the high number of possible cations and anions needed to form ILCs makes the experimental measurement time and cost consuming. Computational methods that could assist the selection of ILCs for this task-specific application are highly desirable. Therefore, in this work, the photophysical properties of various ILCs, including linear aliphatic, five-membered, and six-membered cyclic aliphatic, and aromatic ILCs, were investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). Fluorescence and phosphorescence were analyzed using excited state dynamics (ESD) modules on ORCA at the B3LYP/def2TZVP level theory. All the investigated cations show fluorescence spectra either the UV or visible range. The cations with long-chain branches show fluorescence spectra in the visible range. Five membered rings show the phosphorescence spectra in the visible range, while the six-membered rings show the phosphorescence spectra in the near-infrared range. Text Orca PubMed Central (PMC) Heliyon 8 3 e09121 |
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Research Article Kusumawati, Yuly Ivansyah, Athar L. Ali, Badrut T.I. Kurnia, Kiki A. Hutama, Aulia S. Fansuri, Hamzah Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
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Research Article |
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Ionic liquid cations (ILCs) have been utilized in hybrid organic-inorganic perovskites (HOIPs) to enhance their photoluminescence performance. However, the high number of possible cations and anions needed to form ILCs makes the experimental measurement time and cost consuming. Computational methods that could assist the selection of ILCs for this task-specific application are highly desirable. Therefore, in this work, the photophysical properties of various ILCs, including linear aliphatic, five-membered, and six-membered cyclic aliphatic, and aromatic ILCs, were investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT). Fluorescence and phosphorescence were analyzed using excited state dynamics (ESD) modules on ORCA at the B3LYP/def2TZVP level theory. All the investigated cations show fluorescence spectra either the UV or visible range. The cations with long-chain branches show fluorescence spectra in the visible range. Five membered rings show the phosphorescence spectra in the visible range, while the six-membered rings show the phosphorescence spectra in the near-infrared range. |
format |
Text |
author |
Kusumawati, Yuly Ivansyah, Athar L. Ali, Badrut T.I. Kurnia, Kiki A. Hutama, Aulia S. Fansuri, Hamzah |
author_facet |
Kusumawati, Yuly Ivansyah, Athar L. Ali, Badrut T.I. Kurnia, Kiki A. Hutama, Aulia S. Fansuri, Hamzah |
author_sort |
Kusumawati, Yuly |
title |
Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
title_short |
Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
title_full |
Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
title_fullStr |
Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
title_full_unstemmed |
Photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
title_sort |
photophysical properties of ammonium, pyrrolidinium, piperidinium, imidazolium, and pyridinium as a guide to prepare ionic-organic hybrid materials |
publisher |
Elsevier |
publishDate |
2022 |
url |
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9280383/ http://www.ncbi.nlm.nih.gov/pubmed/35846445 https://doi.org/10.1016/j.heliyon.2022.e09121 |
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9280383/ http://www.ncbi.nlm.nih.gov/pubmed/35846445 http://dx.doi.org/10.1016/j.heliyon.2022.e09121 |
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© 2022 The Authors https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). |
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CC-BY-NC-ND |
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https://doi.org/10.1016/j.heliyon.2022.e09121 |
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