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Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach
The molecular structure and vibrational spectra of loganic acid (LA) were calculated using B3LYP density functional theory, the 6–311G(2d,2p) basis set, and the GAUSSIAN 03W program. The solid-phase FTIR and FT-Raman spectra of LA were recorded in the 100–4000 cm(−1) range. The assignment of the obs...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8622970/ https://www.ncbi.nlm.nih.gov/pubmed/34834118 http://dx.doi.org/10.3390/molecules26227027 |
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author | Zając, Adam Michalski, Jacek Ptak, Maciej Dymińska, Lucyna Kucharska, Alicja Z. Zierkiewicz, Wiktor Hanuza, Jerzy |
author_facet | Zając, Adam Michalski, Jacek Ptak, Maciej Dymińska, Lucyna Kucharska, Alicja Z. Zierkiewicz, Wiktor Hanuza, Jerzy |
author_sort | Zając, Adam |
collection | PubMed |
description | The molecular structure and vibrational spectra of loganic acid (LA) were calculated using B3LYP density functional theory, the 6–311G(2d,2p) basis set, and the GAUSSIAN 03W program. The solid-phase FTIR and FT-Raman spectra of LA were recorded in the 100–4000 cm(−1) range. The assignment of the observed bands to the respective normal modes was proposed on the basis of the PED approach. The stability of the LA molecule was considered using NBO analysis. The electron absorption and luminescence spectra were measured and discussed in terms of the calculated singlet, triplet, HOMO, and LUMO electron energies. The Stokes shift derived from the optical spectra was 20,915 cm(−1). |
format | Online Article Text |
id | pubmed-8622970 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-86229702021-11-27 Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach Zając, Adam Michalski, Jacek Ptak, Maciej Dymińska, Lucyna Kucharska, Alicja Z. Zierkiewicz, Wiktor Hanuza, Jerzy Molecules Article The molecular structure and vibrational spectra of loganic acid (LA) were calculated using B3LYP density functional theory, the 6–311G(2d,2p) basis set, and the GAUSSIAN 03W program. The solid-phase FTIR and FT-Raman spectra of LA were recorded in the 100–4000 cm(−1) range. The assignment of the observed bands to the respective normal modes was proposed on the basis of the PED approach. The stability of the LA molecule was considered using NBO analysis. The electron absorption and luminescence spectra were measured and discussed in terms of the calculated singlet, triplet, HOMO, and LUMO electron energies. The Stokes shift derived from the optical spectra was 20,915 cm(−1). MDPI 2021-11-20 /pmc/articles/PMC8622970/ /pubmed/34834118 http://dx.doi.org/10.3390/molecules26227027 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Zając, Adam Michalski, Jacek Ptak, Maciej Dymińska, Lucyna Kucharska, Alicja Z. Zierkiewicz, Wiktor Hanuza, Jerzy Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach |
title | Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach |
title_full | Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach |
title_fullStr | Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach |
title_full_unstemmed | Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach |
title_short | Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach |
title_sort | physicochemical characterization of the loganic acid–ir, raman, uv-vis and luminescence spectra analyzed in terms of quantum chemical dft approach |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8622970/ https://www.ncbi.nlm.nih.gov/pubmed/34834118 http://dx.doi.org/10.3390/molecules26227027 |
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