AYALA ESPINAR , Regla

We present a comparative study of the accuracy of different DFT approaches vs. MP2 for evaluating ionic liquids (ILs) + cosolvent. Namely, we are interested in [XBmim] + cosolvent (X being Cl−, BF4−, PF6−, and CH3SO3− anions and cosolvent being water or ethanol) and [XBmim] + (H2O)3 clusters. In this study the B3LYP, B3LYP-D3, M06, M06-2X and...

Based on the isolobal analogy of ZnCp (Cp = η5-C5H5) and ZnR (R = alkyl or aryl group) fragments with hydrogen atom and fragment [Zn(CO)2] with a CH2 carbene, the following complexes [(ZnCp)2{µ-Zn(CO)2}], 1, [(ZnPh)2{µ-Zn(CO)2}], 2, [(ZnPh){µ-Zn(CO)2}(ZnCp)], 3, [(ZnCp)2{µ-Zn2(CO)4}], 4, [(ZnPh)2{µ-Zn2(CO)4}], 5, [(ZnPh){µ-Zn(CO)2}2(ZnCp)], 6,...

Different mixed-linker MOFs based on HKUST-1 have been successfully synthesized using BtTC (1,2,4,5-benzenetetracarboxylate) and BDC (1,4-benzenedicarboxylate) as modulator ligands. These MOFs maintain the HKUST-1 structure up to 25% and 50% of trimesic acid replacing with BtTC and BDC ligands, respectively. A low percentage of modulator ligand...

Following the synthesis of [Zn 2 (η 2 -C 5 Me 5 ) 2 ] (in short [Zn 2 Cp ∗ 2 ]) many complexes of the directly bonded Zn-Zn unit were prepared and characterized, leading to the recognition of an isolobal analogy between the Zn-Zn bond and the molecule of dihydrogen. Prompted by these results, we have investigated η 2 -Zn 2 -coordination of [Zn...

The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of [ X(H2O)n ]- clusters is defined as the difference between the vertical photodeachment energy of the cluster and the...

The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The model adopted is the mobile charge densities in harmonic oscillator that allows for a flexible and polarizable character of the interacting particles. The set of points of the quantum mechanical potential energy surfaces are...

Hydrolysis of the Bi(III) aqua ion under a range of solution conditions has been studied by means of ab initio molecular dynamics simulations. While the Bi(III) aqua ion is stable in pure water, there is an increasing degree of hydrolysis with the number of hydroxide anions in the medium. This is accompanied by a monotonic decrease of the total...

The aim of this work is to present theoretical resuhs of the hydration of the Po(IV) in solution. Particular attention is paid to the level of calculation needed to properly describe the system under study: Po(IV) coordination number in the first hydration shell and the nature of the polonium-water bonding. The hydration number of the Po(IV) is...

El desarrollo de biomateriales abarca tres etapas diferentes: selección de materia prima, técnica de procesado y caracterización del producto final. Entre ellos, los hidrogeles se han presentado como candidatos potenciales en aplicaciones farmacéuticas y biomédicas por sus propiedades fisicoquímicas. La mayor parte de los estudios sobre...

X-ray absorption spectra (EXAFS and XANES) were generated from snapshots of a Monte Carlo (MC) simulation of a bromide ion aqueous solution and from model structures. The MC simulation relies on a recently developed and tested polarizable potential based on ab initio potential energy surfaces. A comparison with the experimental K-edge Br...

Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes polarizability, nonadditivity, and intramolecular relaxation. The results present good agreement between the energetic and structural properties predicted by the model and those predicted by ab initio calculations of methanol...

This work presents the development of first-principles bromide ion–water interaction potentials using the mobile charge density in harmonic oscillators-type model. This model allows for a flexible and polarizable character of the interacting molecules and has already been parametrized for water– water interactions. The prospected potential...

The structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among the reduced number of experimental techniques which can supply direct information on the ion environment, Xray Absorption techniques (XAS) have gained importance during the last decades although they are not free of...