JOURNAL OF MOLECULAR LIQUIDS, vol.222, pp.1128-1138, 2016 (SCI-Expanded)
In this study, the structural and computational spectroscopic investigations of 2-((4-Hydroxyphenyl)Diazenil)Benzene-1,3,5-Triol molecule (abbreviated as to be 2ABT) were realized. This is AZO dye molecule. The optimized geometric parameters, conformational equilibria, normal mode frequency and corresponding vibrational assignments of 2ABT molecule were examined by means of B3LYP hybrid density function theory (DFT) method together with 6-31G(d) basis set. Computed wavenumbers and intensities were compared with FT-IR spectra of 2ABT molecule in the range of 4000-400 cm(-1) in solid phase. The thermodynamic parameters have also been computed. The computed frequencies were carried out for different conformations of 2ABT molecule in gas phase. In compliance with the computed results, the vibrational wavenumbers and excitation energies demonstrated a very good agreement with the experimental data. FT-IR spectra of 2ABT molecule decomposing in ethanol and methanol solvents under atmospheric pressure plasma treatment (APPT) with dielectric electrode in liquid phase were also obtained. The atmospheric pressure non-equilibrium plasma jet of argon (Ar) has been formed by ac-power supply. The characterizations of 2ABT molecule in liquid phase have been analysed after (duration: 3 min) the atmospheric pressure plasma jet treatment (APPT). We present a new decomposing, decoration and elimination method for chemical of molecules. The different and novel chemical molecules for drug, industry and environmental process can be produced with APPT. APPT was specially designed for the decomposing of the 2ABT molecule for the first time. After the APPT treatment, chemical bonds types were changed. Especially, the molecular bridge of the 2ABT was seriously affected. Few two-photo products were obtained after the APPT. Finally, the new photoproducts can be defined as 9C-8N-7N=6C at 1455.9 cm(-1) and 3C=150 at 1624.84 cm(-1) stretching peaks. (C) 2016 Elsevier B.V. All rights reserved.