Browsing by Author "Toro Labbé, Alejandro"
Now showing items 1-20 of 27
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(1995)Based upon ab initio Hartree-Fock calculations we propose a model potential for simplifying the study of the internal rotation of neighbouring rings. The quality of the proposed analytic potential was numerically verified ...
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(American Chemical Society, 2000)A semilocal (regional) model to describe the effects of chemical substitution on gas-phase acid-base reactivity is developed and tested. A simple relationship connecting regional changes in electron density and global ...
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(Elsevier Ltd, 1998)Cobalt phthalocyanine (CoPc) and cobalt naphthalocyanine (CoNPc) exhibit different redox and electronic properties. Redox processes on CoPc are more reversible than on CoNPc. The pH dependence of those processes is also ...
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(2004)A comparison of the regional Fukui index evaluation within the frontier molecular orbital (FMO) Fukui functions is presented. The atoms-in-molecules (AIM) real space-based condensation scheme is compared against a basis ...
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(Springer-Verlag, 1993)The potential curve of the ground state dissociation of Li-F in water has been studied by a combination of a standard ab initio Hartree-Fock procedure and a perturbative reaction field approach. The electrostatic solute-solvent ...
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(Universidad de Chile, 1993)
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(2000)The relative gas-phase acidity of halosubstituted acetic acids CH2XCO2H, CHX2CO2H and CX3CO2H (X = F, CI, and Br) is analyzed in terms of global and local descriptors of reactivity. The model is based on the analysis of ...
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(2009)Block copolymers have been extensively used in the synthesis of many types of nanoparticles, where generally are considered as stabilizer and protective agent. In this work a double function of the biodegradable triblock ...
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(1995)A theoretical study of the conformational dependence upon internal rotation of molecular hardness and its correlation with the torsional potential energy is performed for two representative molecules that present rotational ...
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HSAB analysis of charge transfer in the gas-phase acid-base equilibria of alkyl-substituted alcohols (American Chemical Society, 1999)A simple model to analyze charge redistribution associated with proton transfer (PT) reaction is derived from a classical ion transport model. The model is applied to the gas-phase acid-base equilibria of alkyl alcohols. ...
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(Springer Verlag, 2014)A justification for the likely presence of negative Fukui functions in molecules with small band gaps is given, and a computational study performed to check whether molecules with small band gaps have negative Fukui functions ...
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(Universidad de Chile, 2003)
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(1986)By means of an iterative consistency method it has been determined a complete potential field for the urea molecule. The force constants set which interpretates well the vibrational spectra of urea and its deutero derivatives ...
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(Springer, 2013)We present a theoretical study of the water gas shift reaction taking place on zirconia surfaces modeled by monoclinic and tetragonal clusters. In order to understand the charge transfer between the active species, in ...
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(American Chemical Society, 2012)The mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of ...
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(1990)Ab initio torsional potential functions for a series of representative sulphur-containing molecules are presented. A few interesting parameters determining the relevant characteristics of the intermediate conformations ...
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(American Chemical Society, 1997)In recent papers we defined a theoretical frame aimed at characterizing the hardness and potential energy profiles along a reduced reaction coordinate (omega) varying from 0 to 1. In this paper we generalize that model to ...
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(American Chemical Society, 2001)Continuum solvent effect on the electrophilicity index recently proposed by Parr and co-workers (Parr, R. G.; von Szentpaly, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922) is discussed in detail. Solvent effect is introduced ...
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Studies on the solvatochromic effect and NLO response in new symmetric bimetallic Rhenium compounds (Pergamon-Elsevier, 2020)In the search of novel coordination complexes with enhanced nonlinear optical activity, symmetrical bimetallic Rhenium complexes incorporating polypyridine plane bridging ligands are reported. The complexes studied were ...
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(Springer Verlag, 2014)© 2014, Springer-Verlag Berlin Heidelberg.The mechanism of Menshutkin reaction, NH3 + CH3Cl = [CH3–NH3]+ + Cl-, has been thoroughly studied in both gas and solvent (H2O and cyclohexane) phase. It has been found that solvents ...
