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Formation of [CH<inf>4</inf>–Fe]<sup>q</sup> (q = −1, 0, +1) Complexes and Oxidative Addition of Methane to Fe<sup>q</sup> Atoms. A Qualitative Molecular Orbital Study
ArticleAbstract: The formation of [CH4-Fe]q complexes and the oxidative addition of methane to iron metal centers FeqPalabras claves:Autores:Luis Rincon, Rodriguez-Arias E.N., Ruette F.Fuentes:scopusHomogeneous Reactions of Thiophenes with Transition Metals: A Modeling Approach for Elucidation of the Hydrodesulfurization Mechanism and an Effective Method for the Synthesis of Unusual Organosulfur Compounds
ArticleAbstract: The fragment [(triphos)RhH], generated by thermolysis of (triohos)RhH3(1) in refluxing THF, reacts wPalabras claves:Autores:Bianchini C., Fbkp_rediani P., Herrera V., Jiménez M., Luis Rincon, Meli A., Sánchez-Delgado R.A., Vizza F.Fuentes:googlescopusOn the correlation between the bifurcation values of the electron localization function and the nuclear independent chemical shift in aromatic and heteroaromatic compounds
ArticleAbstract: In this work, for a representative set of 24 aromatic molecules, that includes hydrocarbons, heteroPalabras claves:Aromaticity, Density functional calculations, Electron localization function, Nuclear independent chemical shiftAutores:Almeida R., Fernández A., Luis RinconFuentes:googlescopusOn the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems
ArticleAbstract: In this paper, two information-based functions are employed as a real space measure of the Fermi andPalabras claves:Coulomb hole, electron correlation, Electron localisation, Fermi hole, Kullback–Leibler divergenceAutores:Almeida R., Fernando Javier Torres, Fritsch A., Liu S., Luis Rincon, Marcos BecerraFuentes:googlescopusMolecular Analogs of Surface Species. 3. The Mechanism of the Regioselective Homogeneous Hydrogenation of Benzothiophene by Use of [Rh(COD)(PPh<inf>3</inf>)<inf>2</inf>]PF<inf>6</inf> as the Catalyst Precursor. Kinetic and Theoretical Study
ArticleAbstract: The mechanism of the regioselective hydrogenation of benzo[b]thiophene (BT) to 2,3- dihydrobenzo[b]tPalabras claves:Autores:Andriollo A., Herrera V., Luis Rincon, Martín G., Sánchez-Delgado R.A.Fuentes:scopusSemi-empirical studies of substituent effects on the ionization of bicyclooctane carboxylic acids and quinuclidines
ArticleAbstract: Semiempirical AM1 calculations were performed for a representative series of 4-substituted bicycloocPalabras claves:Bicyclooctane carboxylic acids, Field effects, Inductive effects, Quinuclidines, Substituent effectsAutores:Almeida R., Dies y Riega H., Luis RinconFuentes:googlescopusQuantitative structure-retention relationships of polychlorinated biphenyls (PCBs) gas chromatographic retention times: A quantum similarity approach
ArticleAbstract: Polychlorinated biphenyls (PCBs) are a series of aromatic compounds which are considered as of majorPalabras claves:Gas chromatography, PCBs, QSRR, Quantum Similarity, TGSAAutores:Anaya-Gil J., Drosos J., Gueto-Tettay C., Luis Rincon, Marrugo J., Vivas-Reyes R.Fuentes:googlescopusTheoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures
ArticleAbstract: In the present work, C–F bond cleavage mediated by the super-reduced form of cobalamin (i.e., CoICblPalabras claves:Cob[I]alamin, DFT, Halocarbons, Reductive dehalogenationAutores:Cortés-Arriagada D., Fernando Javier Torres, Jose R. Mora, Luis Rincon, Mereau R., Toro-Labbe A.Fuentes:googlescopusTheoretical calculations of the multistep reaction mechanism involved in asparagine pyrolysis supported by degree of rate control and thermodynamic control analyses
ArticleAbstract: A computational study on the mechanisms of reaction for the pyrolysis of asparagine is presented. APalabras claves:asparagine, biomass pyrolysis, pyrolysis, reaction mechanismAutores:Alcázar J.J., Cristian Cervantes, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Marquez E.A., Miguel Angel MéndezFuentes:googlescopusTheoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage
ArticleAbstract: In the present study, a theoretical investigation of the potential of various metal-functionalized RPalabras claves:Adsorption, DFT, Dispersive forces, H storage 2, Macrocycles, PyrogallolAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis Rincon, Miguel Angel Méndez, Soetens J.C., Víctor PosliguaFuentes:scopus