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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: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: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:googlescopusTwo nickel (II) complexes with side chain isomeric ligands: L-leucine and L-isoleucine to study non-covalent interactions and metal-ligand bonding
ArticleAbstract: Two new Ni(II) complexes with isomeric α-amino acid ligands were prepared and studied from SynchrotrPalabras claves:Metal-α-amino acid complex, Non-covalent interaction, Powder diffractionAutores:Belandría L.N., Delgado G.E., Fitch A.N., Guillen M., José Luis Burgos, Luis E. Seijas, Luis Rincon, Mora A.J., Vivas P.J., Wright J.Fuentes:scopusThe role of H-bonding in the structure of the 4-piperidinecarboxylic acid monohydrate
Conference ObjectAbstract: In this work we have investigated the hydrogen bond scheme of 4-piperidinecarboxylic (isonipecotic)Palabras claves:Hydrogen bond, Piperidinecarboxylic acids, Semi-empirical calculations, X-ray structureAutores:Almeida R., Bahsas A., Cuervo J., Delgado G.E., Luis Rincon, Mora A.J., Ramírez B.Fuentes:googlescopus