Abstract
The structural and spectroscopic properties of a new triazolopyridine derivative (1,2,4-triazolo[4,3-a]pyridin-3-amine) are described in this paper. Its FTIR spectrum was recorded in the 100–4000 cm−1 range and its FT-Raman spectrum in the range 80–4000 cm−1. 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 P21/n with eight molecules per unit cell. However, the asymmetric unit contains two 1,2,4-triazolo[4,3-a]pyridin-3-amine molecules linked via N–H⋯N hydrogen bonds with a R22(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−1 for the triazole ring and 7625 cm−1 for the pyridine ring.
Highlights
Triazolopyridine derivatives constitute an important class of organic compounds employed in various biochemical, clinical and pharmaceutical applications
Pyridotriazine derivatives were discovered as prospective drugs showing antithrombotic [13], antimicrobial [14,15], antifungal [16] and anti-Alzheimer disease [17]
Several isomeric triazolopyridines are of peculiar importance in medicinal and pharmaceutical applications
Summary
Triazolopyridine derivatives constitute an important class of organic compounds employed in various biochemical, clinical and pharmaceutical applications. Spectral measurements and quantum chemical calculations were undertaken to determine the energies and conformation of the double triazolopyridine ring Because such a double-ring system can act as a donor to a metal center, a phosphorescence sensor or a chemisensor, the knowledge of its optical and electron properties is important for the full characterization of the studied compound. These data can determine whether this material can serve as a photochromic system. A full structural, electronic and optical characterization of the triazolopyridine derivatives is important in understanding their receptor–ligand interactions and docking processes in the production of the drugs [35]
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