201. Spectroscopic and optical properties of 1,2,4-triazolo[4,3-a]pyridin-3(2H)-one as a component of herbicides.
- Author
-
Dymińska, Lucyna, Hanuza, Jerzy, Janczak, Jan, Ptak, Maciej, and Lisiecki, Radosław
- Subjects
- *
OPTICAL properties , *MOLECULAR spectra , *X-ray diffraction , *ANALYTICAL chemistry , *HERBICIDES - Abstract
[Display omitted] • Physicochemical properties of TPa = O, azafenidin and flumetsulam have been compared. • IR, Raman, UV–Vis and luminescence spectra have been analyzed. • The discussion has been based on DFT quantum chemical analysis. The herbicides azafenidin [(2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro- [1,2,4] triazolo[4,3-a]pyridin-3-one)] and flumetsulam [(N-(2,6-difluorophenyl)-5-methyl- [1,2,4] triazolo[1,5-a]pyrimidine-2-sulfonamide)] were subjected to IR, Raman, UV–Vis and emission studies. As triazolopyridine is the most prominent and active component of these herbicides, this molecule was characterised by XRD studies, FTIR, Raman, UV–Vis and emission spectra. The experimental data were compared to the results of the DFT quantum chemical calculations carried out for its optimised structure, IR intensities and Raman activities, HOMO-LUMO transitions, and energies of the singlet and triplet states. The characteristics for triazolopyridine quantities were used in the analysis of the studied herbicides. [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF