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Characterization Of Tetrazolium Salts And Formazans Using Computational Chemistry For Radiochromic Dosimetry, Teshome G. Bedada

Electronic Thesis and Dissertation Repository

Computational chemistry is a powerful tool to model different materials and predict their physical and chemical properties. The goal of this thesis was to apply different computational chemistry tools to model the properties of two classes of closely related organic compounds: formazans and tetrazolium salts for ionizing radiation dosimetry in water-based gels, whereby the absorbed dose is registered by optical detection of formazan formation from tetrazolium salts. The structural parameters of phenyl and benzothiazolyl-substituted tetrazolium salts and formazans were computed using the APFD density functional theory (DFT) model and 6-311+G(2d,p) basis set. Conformational searching of stereoisomers (TSCA and TATA structures) …