GC/MS Analyses, FTIR and Quantum Mechanics Calculations of Poly Vinyl Alcohol in Neutral and Irradiated State

Abstract

The products obtained from a poly vinyl alcohol (PVA) at non-irradiated and irradiated state were identified. The analyses were carried out using Head Space (HS) – Gas Chromatography – Mass Spectrometry (HS-GC/MS) instruments. On the other hand, FTIR spectroscopy has been done to explain the functional groups present. Also, the quantum chemical calculations using DFT (Density Function Theory) method were used to confirm the fragmentation process of the GC/MS chromatogram and the mass spectra of non-irradiated and irradiated PVA products. The HS-GC/MS analysis exhibited that fourth according to namely: 2-Butene, 2-methyl- (MW =70), Cyclohexene (MW=82), Benzocyclopropene (MW=90), and Benzene, 1,2,4-trimethyl (MW=120) have been detected and identified according to its GC/MS chromatogram outcomes. The mass spectrum of each component has been recorded and confirms the molecular ion peak. The obtained results show that the peaks begin to develop as the irradiation dose increases, and that this proportion rises as the gamma dose increases. Furthermore, every component of the fragment appears in the GC/MS chromatogram at a higher relative intensity of Selected ion motoring (SIM) as gamma dosages increase for each molecule. An induced change in the band intensities has been observed in FTIR spectra, which indicates cleavage in the C-H bond after irradiation. In both cases, it was found a significant difference between the fragmentation products of the PVA at non-irradiated and irradiated state. Density functional theory (DFT) provides theoretical confirmation of this for both irradiated and non-irradiated PVA states.