Anibal Sierraalta

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[Au(dppz)(2)]Cl(3) was synthesized by the reaction of HAuCl(4) in excess of the dypirido[3,2-a: 2,3-c]phenazine (dppz) ligand. This complex was characterized by elemental analysis, fast atom bombardment (FAB) mass, NMR, UV-visible and IR spectroscopies. DNA-gold complex interactions were studied by spectroscopic titrations, viscosity measurements and(More)
Twenty-six density functional theory (DFT) methods were tested in conjunction with three different effective core potentials (ECPs) and their corresponding valence basis sets, for studying the behavior of DFT methods in small systems containing Cu, Ag, or Au where it is well-known that some functionals fail. The DFT results were compared with those obtained(More)
Three platinum-chloroquine complexes, trans-Pt(CQDP)(2)(I)(2) [1], trans-Pt(CQDP)(2)(Cl)(2) [2] and trans-Pt(CQ)(2)(Cl)(2) [3], were prepared and their most probable structure was established through a combination of spectroscopic analysis and density functional theory (DFT) calculations. Their interaction with DNA was studied and their activity against 6(More)
The present issue of the Journal of Computational Methods in Science and Engineering (JCMSE) is especially devoted to the II Congreso de Fisicoquı́mica Teórica y Computacional (II Congress of Theoretical and Computational Physical-Chemistry) (II CFQTC). This Congress took place at Choronı́, Venezuela, December 2–4 of 2008. II CFTC has considered different(More)
Density functional calculations have been carried out to determine geometries, adsorption energies and vibrational frequencies of NO, N(2)O, CO, O(2), and H(2)O, on a model for Ag(I) and Au(I) ion-exchanged ZSM-5 catalysts. Using statistical mechanics, the DeltaH and DeltaG values were calculated in order to evaluate the stability of the adsorbates on Ag(I)(More)