The Structural and Optical Properties of 1,2,4-Triazolo[4,3-<i>a</i>]pyridine-3-amine
The structural and spectroscopic properties of a new triazolopyridine derivative (1,2,4-triazolo[4,3-<i>a</i>]pyridin-3-amine) are described in this paper. Its FTIR spectrum was recorded in the 100–4000 cm<sup>−1</sup> range and its FT-Raman spectrum in the range 80–4000 cm&l...
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MDPI AG
2022-01-01
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| Series: | Molecules |
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| author | Lucyna Dymińska Jerzy Hanuza Jan Janczak Maciej Ptak Radosław Lisiecki |
| author_facet | Lucyna Dymińska Jerzy Hanuza Jan Janczak Maciej Ptak Radosław Lisiecki |
| author_sort | Lucyna Dymińska |
| collection | DOAJ |
| description | The structural and spectroscopic properties of a new triazolopyridine derivative (1,2,4-triazolo[4,3-<i>a</i>]pyridin-3-amine) are described in this paper. Its FTIR spectrum was recorded in the 100–4000 cm<sup>−1</sup> range and its FT-Raman spectrum in the range 80–4000 cm<sup>−1</sup>. The molecular structure and vibrational spectra were analyzed using the B3LYP/6-311G(2d,2p) approach and the GAUSSIAN 16W program. The assignment of the observed bands to the respective normal modes was proposed on the basis of PED calculations. XRD studies revealed that the studied compound crystallizes in the centrosymmetric monoclinic space group <i>P</i>2<sub>1</sub>/<i>n</i> with eight molecules per unit cell. However, the asymmetric unit contains two 1,2,4-triazolo[4,3-<i>a</i>]pyridin-3-amine molecules linked via N–H⋯N hydrogen bonds with a R<sub>2</sub><sup>2</sup>(8) graph. The stability of the studied molecule was considered using NBO analysis. Electron absorption and the luminescence spectra were measured and discussed in terms of the calculated singlet, triplet, HOMO and LUMO electron energies. The Stokes shifts derived from the optical spectra were equal to 9410 cm<sup>−1</sup> for the triazole ring and 7625 cm<sup>−1</sup> for the pyridine ring. |
| first_indexed | 2024-03-09T23:30:03Z |
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| language | English |
| last_indexed | 2024-03-09T23:30:03Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-439ce191c0a24631905eb984a0bd47962023-11-23T17:11:24ZengMDPI AGMolecules1420-30492022-01-0127372110.3390/molecules27030721The Structural and Optical Properties of 1,2,4-Triazolo[4,3-<i>a</i>]pyridine-3-amineLucyna Dymińska0Jerzy Hanuza1Jan Janczak2Maciej Ptak3Radosław Lisiecki4Department of Bioorganic Chemistry, Wroclaw University of Economics and Business, Komandorska 118/120, 53-345 Wroclaw, PolandInstitute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wroclaw, PolandInstitute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wroclaw, PolandInstitute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wroclaw, PolandInstitute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wroclaw, PolandThe structural and spectroscopic properties of a new triazolopyridine derivative (1,2,4-triazolo[4,3-<i>a</i>]pyridin-3-amine) are described in this paper. Its FTIR spectrum was recorded in the 100–4000 cm<sup>−1</sup> range and its FT-Raman spectrum in the range 80–4000 cm<sup>−1</sup>. The molecular structure and vibrational spectra were analyzed using the B3LYP/6-311G(2d,2p) approach and the GAUSSIAN 16W program. The assignment of the observed bands to the respective normal modes was proposed on the basis of PED calculations. XRD studies revealed that the studied compound crystallizes in the centrosymmetric monoclinic space group <i>P</i>2<sub>1</sub>/<i>n</i> with eight molecules per unit cell. However, the asymmetric unit contains two 1,2,4-triazolo[4,3-<i>a</i>]pyridin-3-amine molecules linked via N–H⋯N hydrogen bonds with a R<sub>2</sub><sup>2</sup>(8) graph. The stability of the studied molecule was considered using NBO analysis. Electron absorption and the luminescence spectra were measured and discussed in terms of the calculated singlet, triplet, HOMO and LUMO electron energies. The Stokes shifts derived from the optical spectra were equal to 9410 cm<sup>−1</sup> for the triazole ring and 7625 cm<sup>−1</sup> for the pyridine ring.https://www.mdpi.com/1420-3049/27/3/7211,2,4-triazolo[4,3-<i>a</i>]pyridin-3-amineXRD studiesmolecular structurespectroscopic analysis |
| spellingShingle | Lucyna Dymińska Jerzy Hanuza Jan Janczak Maciej Ptak Radosław Lisiecki The Structural and Optical Properties of 1,2,4-Triazolo[4,3-<i>a</i>]pyridine-3-amine Molecules 1,2,4-triazolo[4,3-<i>a</i>]pyridin-3-amine XRD studies molecular structure spectroscopic analysis |
| title | The Structural and Optical Properties of 1,2,4-Triazolo[4,3-<i>a</i>]pyridine-3-amine |
| title_full | The Structural and Optical Properties of 1,2,4-Triazolo[4,3-<i>a</i>]pyridine-3-amine |
| title_fullStr | The Structural and Optical Properties of 1,2,4-Triazolo[4,3-<i>a</i>]pyridine-3-amine |
| title_full_unstemmed | The Structural and Optical Properties of 1,2,4-Triazolo[4,3-<i>a</i>]pyridine-3-amine |
| title_short | The Structural and Optical Properties of 1,2,4-Triazolo[4,3-<i>a</i>]pyridine-3-amine |
| title_sort | structural and optical properties of 1 2 4 triazolo 4 3 i a i pyridine 3 amine |
| topic | 1,2,4-triazolo[4,3-<i>a</i>]pyridin-3-amine XRD studies molecular structure spectroscopic analysis |
| url | https://www.mdpi.com/1420-3049/27/3/721 |
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