Department of Bioorganic Chemistry, Wroclaw University of Economics and Business, Komandorska 118/120, 53-345 Wroclaw, Poland.
Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, 50-422 Wroclaw, Poland.
Molecules. 2022 Jan 22;27(3):721. doi: 10.3390/molecules27030721.
The structural and spectroscopic properties of a new triazolopyridine derivative (1,2,4-triazolo[4,3-]pyridin-3-amine) are described in this paper. Its FTIR spectrum was recorded in the 100-4000 cm range and its FT-Raman spectrum in the range 80-4000 cm. 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 2/ with eight molecules per unit cell. However, the asymmetric unit contains two 1,2,4-triazolo[4,3-]pyridin-3-amine molecules linked via N-H⋯N hydrogen bonds with a R(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 for the triazole ring and 7625 cm for the pyridine ring.
本文描述了一种新的三唑并吡啶衍生物（1,2,4-三唑并[4,3-a]吡啶-3-胺）的结构和光谱性质。其红外光谱在 100-4000cm 范围内记录，其傅里叶变换拉曼光谱在 80-4000cm 范围内记录。采用 B3LYP/6-311G(2d,2p)方法和 GAUSSIAN 16W 程序对分子结构和振动光谱进行了分析。根据 PED 计算，提出了观察到的带与相应的简正模式的归属。XRD 研究表明，所研究的化合物在中心对称的单斜空间群 2/中结晶，每个晶胞中有 8 个分子。然而，不对称单元包含两个通过 N-H⋯N 氢键连接的 1,2,4-三唑并[4,3-a]吡啶-3-胺分子，具有 R(8)图。采用 NBO 分析研究了所研究分子的稳定性。测量并讨论了电子吸收和发光光谱，根据计算的单重态、三重态、HOMO 和 LUMO 电子能进行讨论。从光学光谱得出的斯托克斯位移对于三唑环为 9410cm，对于吡啶环为 7625cm。
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