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Journal of Computational Methods in Sciences and Engineering(2)
Journal of Chemical Crystallography(1)
Journal of Molecular Structure(1)
Powder Diffraction(1)
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Ciencia de materiales(2)
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scopus(5)
N-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 geometric description of the interaction between the isonipecotic and 1,1-cylobutanedicarboxilic acids
Conference ObjectAbstract: Recently, multi component crystals composed of two or more molecules that form a unique crystallinePalabras claves:cocrystal, Hydrogen bond, supramolecular structureAutores:Almeida R., Belandría L.N., Luis E. Seijas, Rojas A.Fuentes:scopusStudy of the conversion of N-carbamoyl-L-proline to hydantoin-L-proline using powder synchrotron X-ray diffraction
ArticleAbstract: The solvent-free conversion of N-carbamoyl-L-proline to hydantoin-L-proline by direct heating at 470Palabras claves:Crystal structure, Hydantoin, Hydrogen bonding, Synchrotron radiation, X-ray powder diffractionAutores:Brunelli M., Delgado G.E., Fitch A.N., Luis E. Seijas, Mora A.J.Fuentes:scopusSynthesis, crystal structure analysis, small cluster geometries and energy study of (E)-Ethyl-4-(2-(thiofen-2-ylmethylene)hydrazinyl)benzoate
ArticleAbstract: Derivatives hydrazone are attributed interesting pharmacological properties. The compound under studPalabras claves:Crystal structure, Hydrazone, Hydrogen bonds, Semiempirical calculationsAutores:Alvarado Y.J., Atencio R., Bruno-Colmenarez J., Luis E. Seijas, Morales-Toyo M., Restrepo J.Fuentes:scopusThe performance of HF and DFT/B3LYP in the estimation of the radiative efficiencies of greenhouse gases
ArticleAbstract: In this work, we use electronic structure calculations, at the RHF and DFT/B3LYP level of theory, coPalabras claves:density functional theory, greenhouse gases, Radiative efficiencyAutores:Almeida R., Dávila K.L., Luis E. Seijas, Luis RinconFuentes:scopus