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{RN202,
title = {Luminescent Gold and Silver Complexes with the Monophosphane 1-(Pph2)-2-Me-C2b10h10 and Their Conversion to Gold Micro- and Superstructured Materials},
author = { O. Crespo and C. Diaz and C. O'dwyer and M.C. Gimeno and A. Laguna and I. Ospino and M.L. Valenzuela},
url = {/brokenurl#<Go to ISI>://WOS:000339472000027},
doi = {10.1021/ic5005424},
issn = {0020-1669},
year = {2014},
date = {2014-01-01},
journal = {Inorganic Chemistry},
volume = {53},
number = {14},
pages = {7260-7269},
abstract = {Gold and silver complexes containing the monophosphane 1-PPh2-2-Me-1,2-C2B10H10 with different coordination numbers (2, 3) have been synthesized: [M(7,8-(PPh2)(2)-C2B9H10)(1-PPh2-2-Me-C2B10H10)] (M = Ag, Au) and [Au-2(mu-1,n-C2B10H10)(1-PPh2-2-Me-C2B10H10)(2)] (n = 2, 12). Solid-state pyrolysis of [AuCl(1-PPh2-2-Me-C2B10H10)] and [Au-2(mu-1,12-C2B10H10)(1-PPh2-2-Me-C2B10H10)(2)] in air and of solutions of [AuCl(1-PPh2-2-Me-C2B10H10)] deposited on silicon and silica at 800 degrees C results in single-crystal Au, confirmed by diffraction and SEM-EDS. The morphology of the pyrolytic products depends on the thermolytic conditions, and different novel 3-D superstructures or microcrystals are possible. We also propose a mechanism for the thermal conversion of these precursors to structural crystalline and phase pure materials. The presence of the carborane monophosphane seems to originate quenching of the luminescence at room temperature in the complexes [Au-2(mu-1,n-C2B10H10)(1-PPh2-2-Me-C2B10H10)(2)], in comparison with other [Au-2(mu-1,n-C2B10H10)L-2] species (L = monophosphane).},
keywords = {crystal-structures, derivatives, emitters, excited-state, ligands light-emitting-diodes, nido-carborane-diphosphine, o-carborane, oxidation, transition, triplet},
pubstate = {published},
tppubtype = {article}
}

@article{RN85,
title = {Computational Studies of the Metal-Binding Site of the Wild-Type and the H46r Mutant of the Copper, Zinc Superoxide Dismutase},
author = { R. Mera-Adasme and F. Mendizabal and M. Gonz\'{a}lez and S. Miranda-Rojas and C. Olea-Azar and D. Sundholm},
url = {/brokenurl#<Go to ISI>://WOS:000304215200011},
doi = {10.1021/ic202416d},
issn = {0020-1669},
year = {2012},
date = {2012-01-01},
journal = {Inorganic Chemistry},
volume = {51},
number = {10},
pages = {5561-5568},
abstract = {Impairment of the Zn(II)-binding site of the copper, zinc superoxide dismutase (CuZnSOD) protein is involved in a number of hypotheses and explanations for the still unknown toxic gain of function mutant varieties of CuZnSOD that are associated with familial forms of amyotrophic lateral sclerosis (ALS). In this work, computational chemistry methods have been used for studying models of the metal-binding site of the ALS-linked H46R mutant of CuZnSOD and of the wild-type variety of the enzyme. By comparing the energy and electronic structure of these models, a plausible explanation for the effect of the H46R mutation on the zinc site is obtained. The computational study clarifies the role of the D124 and D125 residues for keeping the structural integrity of the Zn(II)-binding site, which was known to exist but its mechanism has not been explained. Earlier results suggest that the explanation for the impairment of the Zn(II)-site proposed in this work may be useful for understanding the mechanism of action of the ALS-linked mutations in CuZnSOD in general.},
keywords = {amyotrophic-lateral-sclerosis, approximation, correlation-energy, crystal-structures, cu, density efficient, functionals, sod1, solvents zn},
pubstate = {published},
tppubtype = {article}
}