Mostrando 10 resultados de: 17
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Journal of Molecular Structure(4)
Acta Crystallographica Section B: Structural Science(3)
Journal of Computational Methods in Sciences and Engineering(2)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials(1)
Acta Crystallographica Section C: Crystal Structure Communications(1)
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Química inorgánica(4)
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Cooperative 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:scopusN-Carbamoyl-Piperidine-4-Carboxylic Acid: An X-ray and Density Functional Tight-Binding Studies
ArticleAbstract: The compound N-carbamoyl-piperidine-4-carbocylic acid was synthesized and characterized by FT-IR andPalabras claves:Crystal structure, DFTB calculation, Hydrogen bonds, N-carbamoylAutores:Bricẽo A., Chacón C., Delgado G.E., Edward E. Ávila, Gonzalez T., Mora A.J.Fuentes:googlescopusN-acetyl-5-isopropyl-2-tioxoimidazolidin-4-one: Synthesis, spectroscopic characterization, crystal structure, DFT calculations, Hirshfeld surface analysis and energy framework study
ArticleAbstract: Studies based on the role of non-covalent interactions in supramolecular structure of materials withPalabras claves:DFT calculations, Energy framework, Hirshfeld surface analysis, Hydrogen bonding patterns, Thiohydantoin, X-ray crystal structureAutores:Almeida R., Azotla-Cruz L., Brito I., Cárdenas A., Chacón C., Cisterna J., Delgado G.E., Luis E. Seijas, Mora A.J.Fuentes:scopusHydrogen-bonding patterns in cis-4-ammoniocyclohexanecarboxylate hemihydrate
ArticleAbstract: The hydrogen-bonding pattern in cis-4-ammoniocyclohexanecarboxylate hemihydrate was investigated. ItPalabras claves:Autores:Bahsas A., Delgado G.E., Edward E. Ávila, Koteich S., Mora A.J., Ramírez B.Fuentes:googlescopusOn the energetic and structure of 2-piperidinic acid
Conference ObjectAbstract: In this paper we investigate, by means of ab initio (RHF) and density functional theory calculationsPalabras claves:2-Piperidinic acid, Ab initio calculation, Density functional theory calculations, Hydrogen bond, X-ray structureAutores:Almeida R., Bahsas A., Cuervo J., Delgado G.E., Luis Rincon, Mora A.J.Fuentes:googlescopusMolecular and crystalline structure of cyclo-heptanespiro- 3′(4′H)-6′,7′,8′,9′-tetrahydrocyclo-hexa[b] [1,4]thiazole-2′(5′H)-thione from powder synchrotron X-ray diffraction data
ArticleAbstract: A series of bidentate nitrogen-sulfur pro-ligands has been designed and synthesized with the purposePalabras claves:Bioinorganic biomimetic, Hydrogen bonding, Nitrogen-sulfur pro-ligands, Powder diffraction, Rietveld refinementAutores:Brunelli M., Contreras R.R., Delgado G.E., Edward E. Ávila, Fitch A.N., Mora A.J.Fuentes:scopusInvestigating the stability of double head to tail dimers and ribbons in multicomponent crystals of cis-4-aminocyclohexanecarboxilic acid with water and oxalic acid
ArticleAbstract: The current contribution aims to investigate the stability of commonly occurring motifs present in cPalabras claves:Autores:Almeida R., Belandría L.N., Brunelli M., Delgado G.E., Edward E. Ávila, Fitch A.N., Luis E. Seijas, Miró A., Mora A.J.Fuentes: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:scopusRedetermination of 1-carboxy-cyclo-hexan-1-aminium chloride
ArticleAbstract: The crystal structure of the title compound, C7H14NO2 +· Cl-, was reported previously [Chacko, SriniPalabras claves:Autores:Belandría L.N., Delgado G.E., Gonzalez T., Luis E. Seijas, Mora A.J.Fuentes:scopus