Mostrando 4 resultados de: 4
Filtros aplicados
Crystal 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:scopusEffect of the nucleophile’s nature on chloroacetanilide herbicides cleavage reaction mechanism. A dft study
ArticleAbstract: In this study, the degradation mechanism of chloroacetanilide herbicides in the presence of four difPalabras claves:Chloroacetanilide herbicides, DFT calculations, Electronic flux, Nucleophilic substitution, Reaction forceAutores:Fernando Javier Torres, José Luis Paz, Jose R. Mora, Luis Rincon, Marquez E.A., Sebastian CuestaFuentes:googlescopusHaptotropic 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:scopusTwo conformational polymorphs of 4-methylhippuric acid
ArticleAbstract: 4-Methylhippuric acid {systematic name: 2-[(4-methylbenzoyl)amino]ethanoic acid}, a p-xylene excretePalabras claves:conformational polymorphism, DFT calculations, Hirshfeld surface analysis, Hydrogen bonding, noncovalent interactions, QTAIM and NCI topological analysis, single-crystal X-ray diffractionAutores:Belandría L.N., Delgado G.E., Guillen M., José Luis Burgos, Luis E. Seijas, Luis Rincon, Mora A.J., Ramrez J.W.Fuentes:scopus