Publicaciones 2011-2020

@article{mendizabal2017electronic,
title = {Electronic and Optical Properties of Metalloporphyrins of Zinc on Tio2 Cluster in Dye-Sensitized Solar-Cells (Dssc). A Quantum Chemistry Study},
author = { F. Mendizabal and R. Mera-Adasme and W.H. Xu and D. Sundholm},
url = {/brokenurl#<Go to ISI>://WOS:000409548200006},
doi = {10.1039/c7ra08648b},
year = {2017},
date = {2017-01-01},
journal = {Rsc Advances},
volume = {7},
number = {68},
pages = {42677-42684},
abstract = {Dye-sensitized solar-cell (DSSC) systems have been investigated by calculating light-absorption and electron-injection processes of the LD13 ([5,15-bis(2,6-(1,1-dimethylethyl)-phenyl)-10-4-dimethylaminophenylethynyl-20-4-carboxy phenylethynyl porphyrinato]zinc-(II)) and YD2-o-C8 ([5,15bis( 2,6-dioctoxyphenyl)-10-(bis(4-hexylphenyl)amino-20-4-carboxyphenylethynyl)porphyrinato]zinc-(II)) dyes adsorbed on a TiO2 cluster simulating the semiconductor. The binding energy of the dyes with the TiO2 clusters has been calculated at the density functional theory (DFT) level using the B3LYP and CAM-B3LYP functionals. The electronic excitation energies have been calculated at the time-dependent DFT (TDDFT) level for the dyes in the gas and solvent phase employing the B3LYP, CAM-B3LYP and BHLYP functionals. The calculated excitation energies have been compared to values obtained at the algebraic diagrammatic construction through second order (ADC(2)) level of theory. The TDDFT calculations with the B3LYP in tetrahydrofuran solvent with the dye and dye-TiO2 models yield excitation energies that agree well with the transitions in the experimental absorption spectra. Changes in the free energy for electron injection support the better performance of the dyes on the TiO2 clusters.},
keywords = {approximation, efficient, energy-levels, excited-states, performance, porphyrin pseudopotentials, sensitizers, surface, thermochemistry},
pubstate = {published},
tppubtype = {article}
}

@article{sotodelgado2012catalytic,
title = {On the Catalytic Effect of Water in the Intramolecular Diels-Alder Reaction of Quinone Systems: A Theoretical Study},
author = { J. Soto-Delgado and A. Aizman and R. Contreras and L.R. Domingo},
url = {/brokenurl#<Go to ISI>://WOS:000311428400087},
doi = {10.3390/molecules171113687},
issn = {1420-3049},
year = {2012},
date = {2012-01-01},
journal = {Molecules},
volume = {17},
number = {11},
pages = {13687-13703},
abstract = {The mechanism of the intramolecular Diels-Alder (IMDA) reaction of benzoquinone 1, in the absence and in the presence of three water molecules, 1w, has been studied by means of density functional theory (DFT) methods, using the M05-2X and B3LYP functionals for exploration of the potential energy surface (PES). The energy and geometrical results obtained are complemented with a population analysis using the NBO method, and an analysis based on the global, local and group electrophilicity and nucleophilicity indices. Both implicit and explicit solvation emphasize the increase of the polarity of the reaction and the reduction of activation free energies associated with the transition states (TSs) of this IMDA process. These results are reinforced by the analysis of the reactivity indices derived from the conceptual DFT, which show that the increase of the electrophilicity of the quinone framework by the hydrogen-bond formation correctly explains the high polar character of this intramolecular process. Large polarization at the TSs promoted by hydrogen-bonds and implicit solvation by water together with a high electrophilicity-nucleophilicity difference consistently explains the catalytic effects of water molecules.},
keywords = {catalysis, characterization, chemistry density dft dft, diels-alder difference electrophilicity, functionals, index, indices, intramolecular local molecules, polar quantitative reactions, reactivity regioselectivity, solvent, thermochemistry, water},
pubstate = {published},
tppubtype = {article}
}