RESUMO
The aim of this work is to present results derived from experimental IR and UV spectra and theoretical studies of DPCH, in order to get a more deeper insight on the physicochemical properties of this compound to gain a more deep knowledge of its action, helping in the design of new compounds with antimalaric effects. Experimental results are analyzed on the basis of theoretical calculations, which allow to derive suitable interpretations of spectral data.
Assuntos
Cicloexanonas/química , Oxigênio/química , Peróxidos/química , Compostos de Espiro/química , Modelos Moleculares , Conformação Molecular , Espectrofotometria Infravermelho , Eletricidade Estática , VibraçãoRESUMO
We report the experimental preparation of the 1,3-butanal-1,2,4,5-tetroxane by oxidation of glutataldehyde with oxygen peroxide in presence of concentrated sulfuric acid, following the Bayer and Viller method modified by Jorge et al. The UV and IR spectra are studied from the experimental and theoretical standpoint. A rather complete vibrational assignment was performed and the nature of the electronic transitions was discussed in detail.
Assuntos
Aldeídos/química , Tetraoxanos/química , Tetraoxanos/síntese química , Espectrofotometria Infravermelho , Espectrofotometria UltravioletaRESUMO
A thermochemical a rather simple experimental technique method, is used to determine the enthalpy of the formation of 3,6-dibutanoic-1,2,4,5-tetroxane. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6-311G basis set level. Some possible extensions of the present procedure are pointed out.
Assuntos
Calorimetria/métodos , Tetraoxanos/química , TermodinâmicaRESUMO
We report the results obtained for the experimental determination and the theoretical calculation of the enthalpy of formation of 3,6-diphenyl-1,2,4,5-tetroxane molecule. The experimental work was performed using a macrocalorimeter to measure the combustion heat, and the sublimation enthalpy was determined via the measurement of the vapor pressure at equilibrium with the vapor phase at different temperatures resorting to the Clapeyron-Claussius equation. Theoretical calculations were performed using semiempirical AM1 and PM3 methods as well as ab initio techniques at the 3-21, 6-31G(d,p), and 6-311G(d,p) basis set levels.