Carolina Stephania Castro Segura

Universidad Politécnica de Yucatan · Basic Sciences

The reaction for the formation of the Xuxuarine Atriterpene dimer in an aqueous medium was studied using ONIOM/CPCM-X scheme at ONIOM(M06-2X/6-31G(d,p):PM6) level of theory, along with the inclusion of one and two explicit water molecules. The results show that the geometry of the water molecules in the reactants complex switches the mechanism fr...

Acrolein dimerization is a intriguing case since the reaction does not occur to form the electronically preferred regioisomeric adduct. Various explanations have been suggested to rationalize this experimental regioselectivity, however, none of these arguments had been convincing enough. In this work, the hetero Diels–Alder acrolein dimerization wa...

A theoretical mechanistic investigation of the cycloaddition reaction of quercetine with 3,5-di-tert-butyl-o-quinone has been carry out employing density functional calculations at M06-2X/6-31G(d,p) level of theory. This computational study was performed in order to gain insight in the energetic and structural parameters that rule the observed expe...

Mechanistic theoretical studies about the feasibility of the traditional proposed mechanism of formation for icetexane diterpene dimer grandione were assessed using density functional method at the M06-2X/6-31G(d,p) level of theory. Bulk water solvent effects were taken into account implicitly using the polarizable continuum model (SCI-PCM). The re...

Flavonoids are a large class of plant metabolites, within this group of secondary polyphenols, quercetin is the most common flavone and widely known for its antioxidant properties. The antioxidant activity of quercetin has been linked to many factors including their chemical structure. Some studies suggest a relationship between the oxidation proce...