Elizabeth Rincón

Elizabeth Rincón
Universidad Austral de Chile · Instituto de Ciencias Químicas

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23
Publications
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Introduction
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Publications

Publications (23)
Article
Full-text available
This paper generalizes very recent and unexpected findings [J. Phys. Chem. A, 2021, 125, 5152–5165] regarding the known “direct‐ and inverse‐electron demand” Diels‐Alder mechanisms. Application of bonding evolution theory indicates that the key electron rearrangement associated with significant chemical events (e. g., the breaking/forming processes...
Article
A 3D-QSAR study based on DFT descriptors and machine learning calculations is presented in this work. Our goal has been to build predictive models for classifying the carcinogenic activity of a set of aromatic amines (AA) and nitroaromatic (NA) compounds. As the main result, we stress that calculations must consider both the activated metabolites (...
Preprint
This work revisits the topological characterization of the Diels–Alder reaction between 1,3–butadiene and ethylene. In contrast to the currently accepted rationalization, we here provide strong evidence in support of a representation in terms of seven structural stability domains separated by a sequence of 10 elementary catastrophes, but all only o...
Article
The Wittig reaction between triphenylphosphine methylide and benzaldehyde has been studied both from conceptual and computational approaches. The supernucleophilic character of ylide accounts for the feasibly of the initial nucleophilic attack. The nature of bonding driving the formation of the first oxaphosphetane (OPA) intermediate in such a domi...
Article
Full-text available
The sequence of electronic flow rearrangement, as described in terms of electron pair distribution, driving the HCN/CNH isomerization is revisited within the framework of bonding evolution theory approach as provided by the application of Thom’s elementary catastrophe theory to the changes, along the intrinsic reaction coordinate, of the gradient v...
Article
Full-text available
The ring-opening reaction of 3-chloro-4-(dichloromethyl)-5-hydroxy-5H-furan-2-one (mutagen X or MX) remains an intriguing subject of both theoretical and experimental interest. This relies on the fact of uncertainty concerning which structure acts as the real mutagen. Challenging the current accepted idea of a direct tautomeric process transforming...
Article
Full-text available
The sequence of the electronic flow driving the hydrometallation of acetylene by lithium hydride (and that of the opposite β-hydride elimination reaction from the alkenyl metal intermediate), was examined within the perspective provided by the bonding evolution theory (BET). The analysis was based on the application of catastrophe theory to the cha...
Article
Full-text available
Registered by the World Health Organization (WHO), 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (MX) is one of the strongest bacterial mutagens ever tested, as highlighted by the Ames Salmonella typhimurium TA100 assay. We provide new insights concerning this mutagenic activity on the basis of global and local theoretically defined electrop...
Article
Full-text available
Water used for human consumption may contain mutagens and carcinogens generated during the disinfection process with chlorine. In the study described in this article, the mutagenicity and genotoxicity of water samples taken from the San Cristobal treatment plant in Medellin, Colombia, were evaluated. Short-term mutagenic and genotoxic assays using...
Article
The organic molecules of a chain structure containing phenyl, oxazole and oxadiazole rings in different combinations are used as active media for tunable lasers1,2. From this viewpoint, we focused in the theoretical study of organic compounds of three rings, which have similar optical properties (fluorescence and lasing properties). The main goal o...
Article
The local reactivity proclivities in a series of simple substituted nitrenes (N-X) and phosphinidenes (P-X) have been explored for the lowest-lying singlet and triplet electronic states within the framework of spin-polarized density functional theory (SP-DFT). Linear correlations have been found between both the global and local philicities for spi...
Article
Full-text available
The effect of Ni(II), Cu(II) and Zn(II) association on the diketo/keto-enol tautomerism of thymine has been investigated through the use of B3LYP density functional theory calculations. Final energies were obtained at the B3LYP/6-311+G(2df,2p)//B3LYP/6-311+G(d,p) level of theory. Ni(II) and Cu(II) lead to an oxidation of thymine which for Zn(ii) is...
Data
The reaction force and the electron localization function (ELF) have been used to investigate the mechanism that promote the metal chelation in the formation of the Mg(II)–thymine enol bi-coordinated complex. Energy and reaction force profiles together with ELF isosurfaces reveal that the intramolecular hydrogen transfer activates the metal chelati...
Article
The 1,3 intramolecular hydrogen transfer reaction in free thymine and in Mg(II)-thymine have been studied at the density functional theory level. The mechanism of intramolecular proton transfer in these systems emerges from the analysis of the reaction force profile along the reaction path; it is rationalized in terms of structural and electronic r...
Data
The 1,3 intramolecular hydrogen transfer reaction in free thymine and in Mg(II)-thymine have been studied at the density functional theory level. The mechanism of intramolecular proton transfer in these systems emerges from the analysis of the reaction force profile along the reaction path; it is rationalized in terms of structural and electronic r...
Article
Full-text available
Se presenta un avance del estudio teórico del efecto de sustituyentes halógenos en compuestos orgánicos de dos y tres anillos, los cuales se diferencian en un anillo de benceno. La estructura molecular de los compuestos utilizados son 2-orto-X-fenil-furano y 2-orto-X-bifenil-furano donde X=F,Cl . Los resultados se dan en términos de algunos descrip...
Article
Thermolysis studies of β-hydroxyolefins in gas phase were realized using ab initio MP2 and DFT methods at the 6-31G∗ levels to explore the possibility of determining a possible concerted process with a six-membered cyclic transition state (TS). Vibrational frequency calculations were carried out in order to confirm the stationary states, including...
Article
• Thermolysis of three β-hydroxyacetylenes were studied with the second-order Moller-Plesset perturbation theory using a split valence polarization 6-31G(d) basis set. The obtained optimized geometries, at. charge distributions and energy values are in agreement with the exptl. measurements. The rate coeffs., calcd. theor. over the temp. range of 5...

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