Structural and spectroscopic study of 3,6-dibutanoic-1,2,4,5-tetroxane |
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| Authors: | J M Romero M I Profeta N L Jorge M E Gómez-Vara A H Jubert |
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| Institution: | 1. área de Fisicoquímica, FACENA, Universidad Nacional del Nordeste, Campus Universitario , Avda. Libertad 5400, 3400, Corrientes, Argentina;2. CEQUINOR, Department of Chemistry, Faculty of Exact Sciences and Engineering Faculty , C.C. 16, La Plata 1900, Buenos Aires, Argentina |
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| Abstract: | This paper deals with the synthesis of 3,6-dibutanoic-1,2,4,5-tetroxane and the theoretical study of its IR and UV spectra as well as the determination of its optimized molecular structure. Theoretical calculations are performed at the molecular dynamics (MD), molecular mechanics, semi empirical, ab initio and density functional theory (DFT) levels. The different structural and electronic effects determining the molecular stability of the conformers are discussed in a comparative fashion. |
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| Keywords: | Molecular dynamics UV spectra Density functional theory levels Chemotherapy |
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