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Chemistry of transition-metal complexes containing functionalized phosphines. Part 2. Cationic rhodium(I) complexes stabilized by hemilabile diallylphosphines
ArticleAbstract: Cationic rhodium(I) complexes of the type [Rh(COD){κ3(P,C, C)-RP(CH2CHCH2)2}][BF4] (R = tBu 3a, Ph 3Palabras claves:Diallylphosphines, Hemilabile properties, Hybrid ligands, Ligand exchange reactionAutores:Ascanio J., Atencio R., Bricẽo A., David Santiago Coll, Edward E. Ávila, Garcia J.M., Gonzalez T., Ocando-Mavárez E., Pekerar S.V., Rosales M.Fuentes:googlescopusComputational Study of the Correlation of in-vitro Antiviral Activities Against SARS-CoV-2 with Different Theoretical Descriptors
ArticleAbstract: The electrostatic potential (V(r)), the average local ionization energy (I(r)), the relative hardnesPalabras claves:Chemical hardness, Electrostatic potential. average local ionization energy, Pearson hsab principle, SARS-COV-2, Theoretical descriptorsAutores:David Santiago Coll, Díaz M., Rouvier J.L.Z., Salazar F., Sierraalta A.Fuentes:scopusComputational study of one-step polar Diels–Alder reactions using the NEB method for the minimum energy paths search
ArticleAbstract: The Nudged Elastic Band (NEB) method is an algorithm to search the minimum energy path (MEP), whichPalabras claves:Diels–Alder, kinetics, minimum energy path, NEB method, ThermodynamicsAutores:David Santiago Coll, Díaz M.A., Parra J.G.Fuentes:scopusAtoms in Molecules Theory for exploring the crystal structure and bond nature of the MoS<inf>2</inf> bulk
ArticleAbstract: MoS2 bulk packing was studied using the Atoms in Molecules Theory. The network of bond paths describPalabras claves:Atoms in molecules theory, density functional theory, Hydrodesulfurization, Molybdenum sulfideAutores:Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusA novel tetramer copper(I) complex containing diallylphosphine ligands: Synthesis, characterization and catalytic application in A<sup>3</sup>-coupling (Aldehyde-Amine-Alkyne) reactions
ArticleAbstract: A novel tetrameric copper(I) complex containing tert-butyldiallylphosphine ligands, [CuCl{tBu-P(CH2CPalabras claves:A -coupling reactions 3, Diallylphosphine ligands, Propargylamine, Tetramer cobre(I) complexAutores:David Santiago Coll, Edward E. Ávila, Garcia J.M., Gonzalez T., Ocando-Mavárez E., Rosales J.Fuentes:googlescopusA simple method for the determination of the Tolman electronic parameter of different phosphorus containing ligands, by means of the average local ionization energy
ArticleAbstract: Abstract The average local ionization energy (I(r)) was tested as a theoretical descriptor of the ToPalabras claves:Average local ionization energy, Cone angle, Electrostatic potential, Phosphines and Phosphites basicity, Tolman electronic parameterAutores:Alba Beatriz Vidal, Añez R., David Santiago Coll, Ocando-Mavárez E., Rodríguez J.A., Sierraalta A.Fuentes:scopusConversion of methanol to dimethyl ether over silicoaluminophosphates: Isolated acid sites and the influence of silicon islands. A DFT-ONIOM study
ArticleAbstract: ONIOM(DFT:PM3) calculations were analyzed here in order to examine if, and how the isolated BrønstedPalabras claves:DME, NH adsorption 3, ONIOM, SAPO, ωB97X-DAutores:Alejos P., Añez R., David Santiago Coll, Sierraalta A.Fuentes:scopusDFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene
ArticleAbstract: The effect of the pre-adsorption of sulfur on the hexagonal-Mo-{2}C-(001) surface in the hydrodechloPalabras claves:chlorobenzene, DFT, HDC, Molybdenum carbides, presulphidingAutores:Alba Beatriz Vidal, Añez R., Bastardo A., Betancourt P., David Santiago Coll, Del Toro R.S., Joaquin L. Brito, Rodríguez J.A., Velásquez M., Yosslen R. ArayFuentes:scopusDensity functional study of NO adsorption on undefected and oxygen defective Au-BaO(1 0 0) surfaces
ArticleAbstract: A periodic density functional approach has been used in order to explore the interaction of NO withPalabras claves:Au, BaO(1 0 0), DFT calculations, NO, Oxygen vacanciesAutores:Añez R., Bastardo A., David Santiago Coll, Garcia B., Sierraalta A.Fuentes:scopusExploring the nature of wetting by water of surfaces of Alkane-Amidethiols adsorbed on gold using the electrostatic potential topology
ArticleAbstract: The nature of the interaction of water molecules with the surface of a set of experimentally well-stPalabras claves:Autores:David Santiago Coll, Gonzalez C.A., Marquez M., Rodríguez J.A., Yosslen R. ArayFuentes:scopus