Publicaciones 2011-2020

@article{RN143,
title = {Bimetallic Au/Ag Metal Superstructures from Macromolecular Metal Complexes in Solid-State},
author = { C. Diaz and M.L. Valenzuela and D. Bobadilla},
url = {/brokenurl#<Go to ISI>://WOS:000331238800015},
doi = {10.4067/S0717-97072013000400019},
issn = {0717-9707},
year = {2013},
date = {2013-01-01},
journal = {Journal of the Chilean Chemical Society},
volume = {58},
number = {4},
pages = {1994-1997},
abstract = {Novel bimetallic Au/Ag superstructures have been prepared from solid-state pyrolysis of the macromolecular complexes Chitosan( MLn/M'Ln)(n) y PSP-4-PVPx(MLn/M'Ln)(n) with MLn = AuCl3 and M'Ln = Ag(CF3SO3). The characterization was made from XRD (X-ray diffraction of powder), SEM and EDS analysis. Morphologies are influenced by both the nature of the polymer and the metal/polymer, molar ratio of the polymer precursor. EDS analysis suggests a core/shell Au/Ag structure for the materials. A probable mechanism of the formation of these superstructures is discussed. Although separated reports of metallic superstructures of Au or Ag have been recently described, the here reported are the first bimetallic Au/Ag.},
keywords = {and au complexes, derivatives, fabrication, gold, macromolecular metallic morphology, nanocrystals, nanoparticles, organometallic polyphosphazenes, precursors, pyrolysis pyrolysis, superstructures, thermolytic transformation},
pubstate = {published},
tppubtype = {article}
}

@article{RN86,
title = {Theoretical Study of the Local Reactivity of Electrophiles of the Type Mpr (3) (+) (M = Cu, Ag, Au ;R = -H, -Me, -Ph)},
author = { D. Burgos and C. Olea-Azar and F. Mendizabal},
url = {/brokenurl#<Go to ISI>://WOS:000303541900031},
doi = {10.1007/s00894-011-1213-2},
issn = {1610-2940},
year = {2012},
date = {2012-01-01},
journal = {Journal of Molecular Modeling},
volume = {18},
number = {5},
pages = {2021-2029},
abstract = {Reactivity prediction in the series of MPR (3) (+) fragments ( M = Au, Ag, Cu; R = -H, -Me, -Ph) has been achieved at the ab initio (HF and MP2) and density functional theory (B3LYP and PBE) levels. We have used global and local descriptors based on conceptual DFT such as hardness, Fukui function and electrophilicity index. For all methods and fragments, we have found an equal trend in reactivity using both the global and local electrophilicity index: QR-AuPR (3) (+) > CuPR (3) (+) a parts per thousand aEuro parts per thousand AgPR (3) (+) > NR-AuPR (3) (+) . It is also found that the electrophilicity power decreases as the volume of R increases.},
keywords = {approximation, chemistry complexes, effects, electrophile fragments, gold, hardness, quasi-relativistic reactivity, stability},
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}
}

@article{RN41f,
title = {Raman, Infrared, Sers and Theoretical Study of 3-(1-Phenylpropan-2-Ylamino) Propanenitrile, Fenproporex},
author = { G. Diaz-Fleming and F. Celis and M. Campos-Vallette and A.E. Aliaga and M. Escobar and R. Koch},
url = {/brokenurl#<Go to ISI>://WOS:000293001000003},
doi = {10.1002/jrs.2882},
issn = {0377-0486},
year = {2011},
date = {2011-01-01},
journal = {Journal of Raman Spectroscopy},
volume = {42},
number = {7},
pages = {1497-1504},
publisher = {2011 John Wiley & Sons, Ltd.},
abstract = {Infrared, Raman and surface-enhanced Raman scattering (SERS) spectra of 3-(1-phenylpropan-2-ylamino) propanenitrile (fenproporex) have been recorded. Density functional theory (DFT) with the B3LYP functional was used for optimizations of ground state geometries and simulation of Raman and SERS vibrational spectra of this molecule. Bands of the vibrational spectra were assigned in detail. The comparison of SERS spectra obtained by using colloidal silver and gold nanoparticles with the corresponding Raman spectrum reveals enhancement and shifts in bands, suggesting a possible partial charge-transfer mechanism in the SERS effect. Information about the orientation of fenproporex on the nanometer-sized metal structures is also obtained.},
keywords = {calculations, density-functional dft elements, fenproporex, gold, infrared, raman, scattering, sers, silver, spectroscopy, surface-enhanced temperature theory},
pubstate = {published},
tppubtype = {article}
}

@article{RN32i,
title = {Nanostructured Vox/Vo(Po4)(N) Using Solid-State Vanadium Containing Phosphazene Precursors: A Useful Potential Bi-Catalyst System},
author = { C. Diaz and M.L. Valenzuela and N. Yutronic and V. Villalobos and G. Barrera},
url = {/brokenurl#<Go to ISI>://WOS:000297250000012},
doi = {10.1007/s10876-011-0415-1},
issn = {1040-7278},
year = {2011},
date = {2011-01-01},
journal = {Journal of Cluster Science},
volume = {22},
number = {4},
pages = {693-704},
abstract = {Pyrolysis of molecular precursors containing vanadium organometallic and cyclic phosphazene affords mixtures of nanostructured vanadium oxides and pyrophosphates. The products from the molecular precursor [N3P3(OC6H5)(5)OC5H4N center dot Cp2VCl][PF6], and of the mixtures Cp2VCl2/N3P3(OC6H4CHO)(6) and Cp2VCl2/[NP(O2C12H8)](3) in several relationships 1:1, 1:3, 1:5 and 1:10, pyrolyzed under air and at 400 A degrees C and 600 A degrees C, give mixtures mainly V2O5 and VO(PO3)(2). Varied morphologies depending on the molecular or mixture precursors and of the temperature used were observed. Nanowires with diameters of approximate 40 nm were observed for the 1:5 Cp2VCl2/[NP(O2C12H8)](3) mixture pyrolyzed at 400 A degrees C, while the same mixture pyrolyzed at 600 A degrees C, affords xerogels of V2O5. The products were characterized by scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX), transmission electron microscopy (TEM), infra-red (IR) spectroscopy and X-ray diffraction (XRD). The preparation method constitutes a novel one-pot solid-state way to nanostructured materials with potential applications both in oxidative dehydrogenation of light hydrocarbons with V2O5, as well as alkenes oxidations with VO(PO3)(2).},
keywords = {autogenic cyclophosphazenes, derivatives, electrochemical elevated-temperature, gold, morphology, nanofibres nanoparticles, organometallic polyphosphazenes, pressure, properties, pyrolysis, template, vanadium},
pubstate = {published},
tppubtype = {article}
}