density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of zn2+ ion adsorbed on the available sites of a silicate mel-type adsorbent. b3lyp and mp2 were used in combination with the 6-31g*, 6-31+g*, lanl2dz, 6-311+g*, and def2-tzvp basis sets. the zinc cation was found to preferentially occupy the 6mr sites followed b...

The mechanisms of the carboxylations of lithium, potassium, rubidium, and cesium phenoxides are investigated by means of the DFT method with the LANL2DZ basis set. It is shown that the reactions of all alkali metal phenoxides with carbon dioxide occur via very similar reaction mechanisms. The reactions can proceed in the ortho and para positions. The exception is lithium phenoxide which yields ...

En este trabajo, se presenta un estudio sistemático de las propiedades estructurales y electrónicas cúmulos bimetálicos Pt6−nIrn donde n = [0 – 6] usando la metodología B3LYP/LanL2DZ en el contexto teoría los funcionales densidad (TFD). Las estructuras puros Pt6 e Ir6 muestran arreglos tridimensionales altamente estables con multiplicidades (μ) entre 7 13. El cúmulo puro más estable adopta una ...

Seven Zn-dithiocarbamate complexes were suggested as corrosion inhibitors. Density functional theory (DFT) was used to predict the ability of inhibition. Room temperature conditions applied suggest optimization complexes, physical properties, and parameters. In addition, HOMO, LUMO, dipole moment, energy gap, other parameters compare inhibitors efficiency. Gaussian 09 software with LanL2DZ basi...

the interaction of anticancer drug sn (ch3)2(n-acetyl-l-cysteinate) with carbon nanotube (cnt)is investigated by quantum chemical ab initio calculations at fif/ (lanl2dz+sto-3g) and hf/(lanl2dz+6-31g) levels in gas phase and solution. the solvent effect is taken into account viathe self-consistent reaction field (scrf) method. carbon nanotubes can act as a suitable drugdelivery vehicle for inte...

The structures of phosphated titania and sulphated titania are studied with a combined approach using DFT/B3LYP/Lanl2DZ and experimental studies such as XRD, XPS, and DRIFT spectra. The infrared absorptions, Mulliken charges, bond lengths, and dipole moments are investigated for the phosphated and sulphated titania structures optimized by DFT calculations. The XRD patterns obtained for both the...

Quantitative structure activity relationship (QSAR) for the anticancer activity of Fe(III)-salen and salen-like complexes was studied. The methods of density function theory (B3LYP/LANL2DZ) were used to optimize the structures. A pool of descriptors was calculated: 1497 theoretical descriptors and quantum-chemical parameters, shielding NMR, and electronic descriptors. The study of structure and...

In this work, we studied a copper complex-based dye, which is proposed for potential photovoltaic applications and is named Cu (I) biquinoline dye. Results of electron affinities and ionization potentials have been used for the correlation between different levels of calculation used in this study, which are based on The Density Functional Theory (DFT) and time-dependent (TD) DFT. Further, the ...

Synthesis, characterization, spectral and theoretical calculations of potassium trifluorothiocya noborate (III) (PTFTCB) has been studied. Potassium trifluorothiocyanoborate (III) was synthesized and characterized by IR, UV/VIS, B-NMR and mass spectrometer techniques. The structure of synthesized compound was optimized at the B3LYP/LANL2DZ level of theory and theoretical parameters such as stru...