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Haptotropic rearrangements in heterocycles-ML(n) complexes. I. [Thiophene-Rh(PH<inf>3</inf>)<inf>3</inf>]<sup>+</sup>
Conference ObjectAbstract: A theoretical analysis of the haptotropic rearrangements involving thiophene and [Rh(PH3)3]+ is presPalabras claves:ab initio calculations, DFT calculations, Haptotropic rearrangements, Thiophene coordinationAutores:Almeida R., Diez Y Riega H., Luis RinconFuentes:scopusHydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters
ArticleAbstract: A study was conducted, focusing on the cooperativity in hydrogen fluorine clusters and the role thatPalabras claves:Autores:Almeida R., Diez Y Riega H., García-Aldea D., Luis RinconFuentes:googlescopusElectron density, exchange-correlation density, and bond characterization from the perspective of the valence-bond theory. I. Two simple analytical cases
ArticleAbstract: In this work, using a valence-bond wave function we obtain analytical expressions for the first- andPalabras claves:Autores:Almeida R., Alvarellos J.E., Luis RinconFuentes:googlescopusEnergetic and molecular structural properties of small gold clusters
Conference ObjectAbstract: A systematic study of the structural and energetic properties of gold clusters, ranging from monomerPalabras claves:density functional theory, Electron Core potential, Gold clusters, structural propertiesAutores:Almeida R., Luis Rincon, Sierralta N.Fuentes:googlescopusExploring the Non-Covalent Bonding in Water Clusters
ArticleAbstract: QTAIM and source function analysis were used to explore the non-covalent bonding in twelve differentPalabras claves:Hydrogen bonds, non-covalent interactions, QTAIM, source functionAutores:Alí-Torres J., Almeida R., César H. Zambrano, Fernando Javier Torres, Luis E. Seijas, Luis RinconFuentes:googlescopusExtended Hückel tight-binding approach to electronic excitations
ArticleAbstract: In this work, we propose the application of a self-consistent extended Hückel tight-binding (EHTB) mPalabras claves:Autores:Almeida R., Gonzalez C.A., Hasmy A., Luis RinconFuentes:googlescopusCooperative efects on the formation of 4-methyloxycarbonyl-2-azetidinone clusters
Conference ObjectAbstract: In this paper we study the manifestations of cooperative effects in the formation of clusters4-methyPalabras claves:Cooperative effects, Hydrogen bond, supramolecular structureAutores:Almeida R., Delgado G.E., Luis E. Seijas, Luis Rincon, Mora And A.Fuentes:scopusCooperative effects on the formation of supramolecular synthons of thiohydantoin derivatives
ArticleAbstract: In this paper we study the manifestations of cooperative effects in the formation of supramolecularPalabras claves:Cooperative effects, Hydrogen bond, supramolecular synthonsAutores:Almeida R., Delgado G.E., Luis E. Seijas, Mora A.J.Fuentes:scopusCrystal Structure Analysis and Topological Study of Non-covalent Interactions in 2,2-Biimidazole:Salicylic Acid 2:1 Co-crystal
ArticleAbstract: Abstract: The 1:2 ratio salicylic acid/biimidazole co-crystal is studied in this work. I This compouPalabras claves:Crystal structure, DFT calculations, Hydrogen bonds, NCI analysisAutores:Almeida R., Atencio R., Bruno-Colmenarez J., Luis E. Seijas, Luis Rincon, Quintero M.Fuentes:scopusCrystal structure of 2-thiohydantoin-L-isoleucine synthesized under solvent-free conditions
ArticleAbstract: The title compound with systematic name: (S)-5-secbutyl-2-thiohydantoin, is synthesized through a soPalabras claves:Crystal structure, Hydrogen bonds, ThiohydantoinAutores:Almeida R., Delgado G.E., Gonzalez T., Luis E. Seijas, Mora A.J.Fuentes:scopus