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<sup>−1</sup> range. The...
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2021
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oai:doaj.org-article:acf95d9c15ab4ce38edcedd2050a5c2e2021-11-25T18:29:17ZPhysicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach10.3390/molecules262270271420-3049https://doaj.org/article/acf95d9c15ab4ce38edcedd2050a5c2e2021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/7027https://doaj.org/toc/1420-3049The 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<sup>−1</sup> 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<sup>−1</sup>.Adam ZającJacek MichalskiMaciej PtakLucyna DymińskaAlicja Z. KucharskaWiktor ZierkiewiczJerzy HanuzaMDPI AGarticleloganic acidmolecular structureIRRaman spectraUV-Vis measurementsluminescenceOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 7027, p 7027 (2021) |
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DOAJ |
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DOAJ |
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EN |
| topic |
loganic acid molecular structure IR Raman spectra UV-Vis measurements luminescence Organic chemistry QD241-441 |
| spellingShingle |
loganic acid molecular structure IR Raman spectra UV-Vis measurements luminescence Organic chemistry QD241-441 Adam Zając Jacek Michalski Maciej Ptak Lucyna Dymińska Alicja Z. Kucharska Wiktor Zierkiewicz Jerzy Hanuza Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach |
| 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<sup>−1</sup> 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<sup>−1</sup>. |
| format |
article |
| author |
Adam Zając Jacek Michalski Maciej Ptak Lucyna Dymińska Alicja Z. Kucharska Wiktor Zierkiewicz Jerzy Hanuza |
| author_facet |
Adam Zając Jacek Michalski Maciej Ptak Lucyna Dymińska Alicja Z. Kucharska Wiktor Zierkiewicz Jerzy Hanuza |
| author_sort |
Adam Zając |
| title |
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_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_sort |
physicochemical characterization of the loganic acid–ir, raman, uv-vis and luminescence spectra analyzed in terms of quantum chemical dft approach |
| publisher |
MDPI AG |
| publishDate |
2021 |
| url |
https://doaj.org/article/acf95d9c15ab4ce38edcedd2050a5c2e |
| work_keys_str_mv |
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| _version_ |
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