Publicaciones 2011-2020

@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}
}

@article{RN82,
title = {Theoretical Study on Electronic Spectra and Interaction in [Au-3]-L-[Au-3] (L = C6f6,Ag+) Complexes},
author = { F. Mendizabal and R. Salazar},
url = {/brokenurl#<Go to ISI>://WOS:000318274700006},
doi = {10.1007/s00894-012-1570-5},
issn = {1610-2940},
year = {2013},
date = {2013-01-01},
journal = {Journal of Molecular Modeling},
volume = {19},
number = {5},
pages = {1973-1979},
abstract = {The electronic structure and spectroscopic properties of [Au-3(mu-C(OEt) = NC6H4CH3)(3)](n)-(C6F6)(m) and [Au-3(mu-C-2,N-3-bzim)(3)](n)-(Ag+)(m) were studied at the B3LYP, PBE and TPSS levels. The interaction between the [Au-3] cluster and L (C6F6, Ag+) was analyzed. Grimme's dispersion correction is used for those functionals. Weak pi-interactions (Au-C6F6) were found to be the main contribution short-range stability in the models; while in the models with Ag+, an ionic interaction is obtained. The absorption spectra of these models at the PBE level agree with the experimental spectra.},
keywords = {approximation, attraction, chemistry, dimers electronic energies, interaction, mercury, photophysics, secondary spectra},
pubstate = {published},
tppubtype = {article}
}