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Analysis of Dioxin Using Ab Initio Molecular Modelling Technique

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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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Keywords: DIOXIN; HYDRATION AND SODIUM SUBSTITUTION; QUANTUM CHEMICAL CALCULATION

Document Type: Research Article

Publication date: 01 January 2009

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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