Experimental and Theoretical Investigations on Structural, Spectroscopic, and Electronic Properties of Triazoxide

Abstract

Triazoxide as a fungicide was experimentally characterized via the help of the FTIR, ¹H/¹³C NMR chemical shifts and UV-Vis spectroscopies. Theoretical modeling was performed using the DFT/B3LYP/6-311++G(df,pd) computational level. The correlation between experimental and computed spectral data was investigated. The conformational analysis was used to obtain the most stable molecular geometry. Computational studies were performed for the two most stable conformational forms (C1 and C2) of triazoxide. The vibrational frequencies and assignments helped to determine the molecular vibrational motions. The effect of electron delocalization within the π-systems of triazoxide on its molecular structure and some vibrational wavenumbers was uncovered. The computational NMR results were analyzed with the GIAO method. The intra-molecular electronic transitions corresponding to the UV-Vis wavelengths were elucidated with simulations of the HOMO/LUMO electron localizations. The electron densities within the occupied/unoccupied molecular orbitals were investigated with the density of states analysis.