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Combined DFT calculation, Hirshfeld surface analysis, and Energy framework study of non-covalent interactions in the crystal structure of (Z)-5-ethylidene-2-thiohydantoin determined by powder X-ray diffraction
ArticleAbstract: The thiohydantoin core is used in the synthesis and development of new drugs. Furthermore, the studyPalabras claves:Energy framework, Hirshfeld surface analysis, hydrogen bond patterns, NCI calculations, Powder X-ray diffraction, ThiohydantoinAutores:Brito I., Cárdenas A., Cisterna J., Delgado G.E., Luis E. Seijas, Luis Rincon, Marroquin G., Mora A.J.Fuentes:scopus(2S)-1-Carbamoylpyrrolidine-2-carboxylic acid
ArticleAbstract: In the title compound, also known as N-carbamoyl-l-proline, C6H10N2O3, the pyrrolidine ring adopts aPalabras claves:Autores:Bahsas A., Bricẽo A., Delgado G.E., Luis E. Seijas, Mora A.J.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 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: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:scopusNon-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: A crystallographic and a theoretical approach
ArticleAbstract: Single-crystal X-ray diffraction and quantum mechanical theories were used to examine in detail thePalabras claves:amino acids, cocrystal, DFT-PBC calculations, electron localization functions, Hydrogen bonds, multicomponent crystals, noncovalent interactions, Supramolecular chemistryAutores:Almeida R., Belandría L.N., Delgado G.E., Luis E. Seijas, Lunar A., 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 crystal structures and hydrogen bond patterns in proline pseudopolymorphs
ArticleAbstract: Amino acids often cocrystallize with water molecules, which make them pseudopolymorphs of their anhyPalabras claves:Crystal structure, Hydrogen bonding, proline, Pseudopolymorphs, Synchrotron radiation, X-ray powder diffractionAutores:Brunelli M., Delgado G.E., Fitch A.N., Luis E. Seijas, Mora A.J.Fuentes:scopusOn 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:googlescopus