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{RN6c,
title = {Basicity of Bisperhalophenyl Aurates toward Closed-Shell Metal Ions: Metallophilicity and Additional Interactions},
author = { J.M. Lopez-De-Luzuriaga and M. Monge and M.E. Olmos and M. Rodriguez-Castillo and A. Laguna and F. Mendizabal},
url = {/brokenurl#<Go to ISI>://WOS:000290572300031},
doi = {10.1007/s00214-011-0902-3},
issn = {1432-881x},
year = {2011},
date = {2011-01-01},
journal = {Theoretical Chemistry Accounts},
volume = {129},
number = {3-5},
pages = {593-602},
abstract = {The interaction of bisperhalophenyl aurates [AuR2](-) (R = C6F5, C6F3Cl2, and C6Cl5) with the closed-shell Ag+, Cu+, and Tl+ ions has been studied theoretically and compared with the experimentally known X-ray diffraction crystal structures. Initially, the aurates have been fully optimized at MP2 level of theory in a D (2h) symmetry. The analysis of the basicity of the three aurates [AuR2](-) (R = C6F5, C6F3Cl2 and C6Cl5) against Ag+ ions in a C (2v) symmetry has been calculated in point-by-point bsse-corrected interaction energy analysis at HF and MP2 levels of theory. Taking into account the experimental observation of additional interactions between the heterometals and C (ipso) atoms at the perhalophenyl rings or halogen atoms at the ortho position of the perhalophenyl rings, dinuclear models of the type [AuR2](-)center dot center dot center dot Ag+ (R = C6Cl5, and C6F5); [AuR2](-)center dot center dot center dot Cu+ (R = C6F5, and C6Cl5) and [AuR2](-)center dot center dot center dot Tl+ (R = C6F5, and C6Cl5) with a C (2v) , C (2) , and C (s) symmetries have been optimized at DFT-B3LYP level. The interaction energies have been computed through bsse-corrected single point HF and MP2 calculations. The energy stabilization provided and the heterometal preference have been analyzed and compared with the experimental results.},
keywords = {au, chemistry, complexes copper, gold, interactions, metal-metal silver, thallium, theoretical},
pubstate = {published},
tppubtype = {article}
}