Publicaciones 2011-2020

@article{RN252,
title = {Interaction of Ld14 and Tio2 in Dye-Sensitized Solar-Cells (Dssc): A Density Functional Theory Study},
author = { F. Mendizabal and A. Lopez and R. Arratia-Perez and G. Zapata-Torres},
url = {/brokenurl#<Go to ISI>://WOS:000361576000017},
doi = {10.1016/j.comptc.2015.08.005},
issn = {2210-271x},
year = {2015},
date = {2015-01-01},
journal = {Computational and Theoretical Chemistry},
volume = {1070},
pages = {117-125},
publisher = {2015 Elsevier B.V.},
abstract = {The interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dyesensitized solar cells (DSSCs) have been studied through calculations based on density functional theory (DFT) at the B3LYP, PBE and TPSS levels along with dispersion effects. The interaction of the LD14 dye with the TiO2 clusters was quantified using the DFT-D3 levels. The TDDFT calculations with the B3LYP-D3 in phase solvent (THF) in the LD14 and LD14-TiO2 models are the most suitable for describing the observed absorption energy bands. The free energy changes for electron injection support the better performance of LD14 on the TiO2 clusters.},
keywords = {coordination electronic-structure, energies, energy-levels, ld14-tio2 model, molecules, organic-dyes, performance, porphyrin properties, pseudopotentials sensitizers, spectroscopic spectrum, surface, tddft},
pubstate = {published},
tppubtype = {article}
}

@article{RN253,
title = {Theoretical Study on Interactions of Fluorinated Organomercurials with Arene and Gold Fragments},
author = { F. Mendizabal and S. Miranda-Rojas and L. Barrientos-Poblete},
url = {/brokenurl#<Go to ISI>://WOS:000362291300083},
doi = {10.1039/c5cp04503g},
issn = {1463-9076},
year = {2015},
date = {2015-01-01},
journal = {Physical Chemistry Chemical Physics},
volume = {17},
number = {39},
pages = {26417-26428},
abstract = {The electronic structure and spectroscopic properties of [Hg(C6F5)(2)](2)-(L); [Hg-3(o-C6F4)(3)](2)center dotL (L = naphthalene, biphenyl, fluorene) and [Hg-3(o-C6F4)(3)]Au-3(mu-C(OEt)=NC6H4CH3)(3)(n) (n = 1, 2) adducts were studied at the HF, MP2, SCS-MP2, DFT and DFT-D3 levels. The intermolecular interactions among the fragments were analyzed using the levels of calculations proposed. The energy decomposition analysis at the TPSS-D3 level was used to define the dominant components of the interaction. The van der Waals interactions between mercury and arene (Hg-arene) were found to be the main short-range stability contribution in the [Hg(C6F5)(2)](2)-L and [Hg-3(o-C6F4)(3)](2)center dotL complexes. At the MP2, SCS-MP2 and DFT-D3 levels, equilibrium Hg-C distances are between 360 and 310 pm. The pair-wise energies were found to be between 18.0 and 6.0 kJ mol(-1). In the [Hg-3(o-C6F4)(3)]Au-3(mu-C(OEt)=NC6H4CH3)(3)(n) (n = 1, 2) complexes the metallophilic intermolecular interaction is Hg-Au. Pair-wise energies of 85.7, 39.4, 78.1 and 57.9 kJ mol(-1) were found at the MP2, SCS-MP2, TPSS-D3 and PBE-D3 levels using the [Hg3(o-C6F4) 3] Au-3(mu-C(OEt)=NC6H4CH3)(3) model. The same trend is maintained for the [Hg-3(o-C6F4)(3)]Au-3(mu-C(OEt)=NC6H4CH3)(3)(2) model: 73.4, 29.3, 70.6 and 61.3 kJ mol(-1) by MP2, SCS-MP2, TPSS-D3 and PBE-D3, respectively. The absorption spectra of these complexes were calculated using the single excitation time-dependent method at the TPSS-D3 level to validate the models against the experimental data.},
keywords = {attraction, au-i, chemistry, closed-shell complexation, coordination, energies, hg-ii, mercury},
pubstate = {published},
tppubtype = {article}
}