Analysis of Dioxin Using Ab Initio Molecular Modelling Technique
Dioxin was subjected to D-Gauss calculation in order to calculate both the optimized structure and vibrational spectra. Furthermore, the effect of hydration and sodium substitution was studied also in terms of their optimized structure as well as vibrational spectra. Results indicate that dioxin could be hydrated as monohydrate through weak interaction with chlorine while sodium could replace hydrogen of the dioxin in two positions. Furthermore, a change in bond lengths was recorded as a result of dioxin hydration and sodium substitution. Calculated spectra showed that the bands of hydrated dioxin are shifted toward higher frequencies as compared with that of dioxin. While those of substituted sodium are shifted toward lower frequencies. Furthermore, calculated UV indicates that sodium makes a shift in the dioxin bands while hydration does not alter the dioxin bands.
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Document Type: Research Article
Publication date: 01 January 2009
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