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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:scopusA topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications
ArticleAbstract: The nature of the hexacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dPalabras claves:Atoms in molecule, Carbon hypercoordination, Electron localization function, Topological analysisAutores:Almeida R., César H. Zambrano, Fernando Javier Torres, José Luis Burgos, Jose R. Mora, Luis E. Seijas, Luis Rincon, Paúl Pozo-GuerrónFuentes:googlescopusCrystal 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-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:scopusOn the electron density localization in HF cyclic clusters
ArticleAbstract: In this work we study the electron density localization/delocalization in HF clusters. In order to dPalabras claves:Cooperative effects, DFT, HF clusters, Hydrogen bondAutores:Almeida R., Luis E. Seijas, Luis Rincon, Lunar A.Fuentes:scopusOn the geometric and magnetic properties of the monomer, dimer and trimer of NiFe<inf>2</inf>O<inf>4</inf>
ArticleAbstract: In this work, by employing Density Functional Theory, we compute and discuss some geometric and magnPalabras claves:conglomerates, DFT, DOS, ferrite, magnetic properties, spin densityAutores:Almeida R., Contreras P., José Luis Burgos, Luis E. SeijasFuentes:scopusMolecular and crystalline structures of three (S)-4-alkoxycarbonyl-2- azetidinones containing long alkyl side chains from synchrotron X-ray powder diffraction data
ArticleAbstract: The (S)-4-alkoxo-2-azetidinecarboxylic acids are optically active Β-lactam derivatives of aspartic aPalabras claves:Hydrogen bonds, Powder diffraction, Structure solution, Β-lactamsAutores:Báez M., Brunelli M., Delgado G.E., Fitch A.N., López-Carrasquero F., Luis E. Seijas, 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:scopusStructural characterization of 2-amino-2-oxoacetic acid by x-ray powder diffraction and quantum chemistry
ArticleAbstract: 2-amino-2-oxoacetic acid, carbamoyl formic acid, or oxamic acid is an active pharmaceutical ingbkp_rPalabras claves:Hydrogen bonding, Oxamic acid, PM7 calculation, Powder X-ray diffractionAutores:Belandría L.N., Delgado G.E., Guillen M., Luis E. Seijas, Mora A.J.Fuentes:scopus