Publicaciones 2011-2020

@article{RN254,
title = {A Comparative Study between Post-Hartree-Fock Methods and Density Functional Theory in Closed-Shell Aurophilic Attraction},
author = { F. Mendizabal and S. Miranda-Rojas and L. Barrientos-Poblete},
url = {/brokenurl#<Go to ISI>://WOS:000352042300010},
doi = {10.1016/j.comptc.2015.01.021},
issn = {2210-271x},
year = {2015},
date = {2015-01-01},
journal = {Computational and Theoretical Chemistry},
volume = {1057},
pages = {74-79},
publisher = {2015 Elsevier B.V.},
abstract = {The inter- and intramolecular aurophilic [ClAuPH3](2), [S(AuPH3)(2)] and [AuPH3](4)(2+) interactions were studied using ab initio post-Hartree-Fock and DFT methodologies. The post-Hartree-Fock methods provide results closer to the experimental data than DFT-based methods. It is possible to highlight the results obtained by the SCS-MP2 and CCSD(T) methods. In the classic [ClAuPH3](2) dimer, the aurophilic interaction is driven by the induction and dispersion terms. When DFT is used, the best results of geometry and interaction energy are obtained with the PW91 level. We find -D3 Grimme correction, M06HF, M06L, M06 M062X, M052X, CAM-B3LYP and LC-omega PBE provided results of similar accuracy as MP2.},
keywords = {attraction, au, aurophilic chemistry, clusters, complexes, correction, crystal-structures, cu dft, dimers, dispersion gold interaction, kinetics, metallophilic theoretical thermochemical},
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}
}

@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}
}