Documentos de Luis E. Seijas

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Mostrando 10 resultados de: 11

Investigating the stability of double head to tail dimers and ribbons in multicomponent crystals of cis-4-aminocyclohexanecarboxilic acid with water and oxalic acid

Article

Abstract: The current contribution aims to investigate the stability of commonly occurring motifs present in c

Palabras 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:

scopus

N-acetyl-5-isopropyl-2-tioxoimidazolidin-4-one: Synthesis, spectroscopic characterization, crystal structure, DFT calculations, Hirshfeld surface analysis and energy framework study

Article

Abstract: Studies based on the role of non-covalent interactions in supramolecular structure of materials with

Palabras claves:

DFT calculations, Energy framework, Hirshfeld surface analysis, Hydrogen bonding patterns, Thiohydantoin, X-ray crystal structure

Autores:

Almeida R., Azotla-Cruz L., Brito I., Cárdenas A., Chacón C., Cisterna J., Delgado G.E., Luis E. Seijas, Mora A.J.

Fuentes:

scopus

Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: A crystallographic and a theoretical approach

Article

Abstract: Single-crystal X-ray diffraction and quantum mechanical theories were used to examine in detail the

Palabras claves:

amino acids, cocrystal, DFT-PBC calculations, electron localization functions, Hydrogen bonds, multicomponent crystals, noncovalent interactions, Supramolecular chemistry

Autores:

Almeida R., Belandría L.N., Delgado G.E., Luis E. Seijas, Lunar A., Mora A.J.

Fuentes:

scopus

On the electron density localization in HF cyclic clusters

Article

Abstract: In this work we study the electron density localization/delocalization in HF clusters. In order to d

Palabras claves:

Cooperative effects, DFT, HF clusters, Hydrogen bond

Autores:

Almeida R., Luis E. Seijas, Luis Rincon, Lunar A.

Fuentes:

scopus

On the energetic and geometric description of the interaction between the isonipecotic and 1,1-cylobutanedicarboxilic acids

Conference Object

Abstract: Recently, multi component crystals composed of two or more molecules that form a unique crystalline

Palabras claves:

cocrystal, Hydrogen bond, supramolecular structure

Autores:

Almeida R., Belandría L.N., Luis E. Seijas, Rojas A.

Fuentes:

scopus

On the geometric and magnetic properties of the monomer, dimer and trimer of NiFe<inf>2</inf>O<inf>4</inf>

Article

Abstract: In this work, by employing Density Functional Theory, we compute and discuss some geometric and magn

Palabras claves:

conglomerates, DFT, DOS, ferrite, magnetic properties, spin density

Autores:

Almeida R., Contreras P., José Luis Burgos, Luis E. Seijas

Fuentes:

scopus

Solvent-free synthesis and crystal structure of rac-2-thiohydantoin-valine

Article

Abstract: Thiohydantoins have been used in the manufacture of medicines and in industrial processes. Depending

Palabras claves:

Crystal structure, Hydrogen bonds, Solvent-free synthesis, Supramolecular chemistry, Thiohydantoin

Autores:

Delgado G.E., Gonzalez T., Luis E. Seijas, Mora A.J., Rivas P., Santos I.

Fuentes:

scopus

Structural characterization of 2-amino-2-oxoacetic acid by x-ray powder diffraction and quantum chemistry

Article

Abstract: 2-amino-2-oxoacetic acid, carbamoyl formic acid, or oxamic acid is an active pharmaceutical ingredie

Palabras claves:

Hydrogen bonding, Oxamic acid, PM7 calculation, Powder X-ray diffraction

Autores:

Belandría L.N., Delgado G.E., Guillen M., Luis E. Seijas, Mora A.J.

Fuentes:

scopus

Synthesis, crystal structure analysis, small cluster geometries and energy study of (E)-Ethyl-4-(2-(thiofen-2-ylmethylene)hydrazinyl)benzoate

Article

Abstract: Derivatives hydrazone are attributed interesting pharmacological properties. The compound under stud

Palabras claves:

Crystal structure, Hydrazone, Hydrogen bonds, Semiempirical calculations

Autores:

Alvarado Y.J., Atencio R., Bruno-Colmenarez J., Luis E. Seijas, Morales-Toyo M., Restrepo J.

Fuentes:

scopus

Synthesis, spectroscopic characterization, thermal analysis and X-ray diffraction study of two new complexes: Ni(II) L-leucinate and Ni(II) L-isoleucinate

Article

Abstract: In this work is presented the synthesis and characterization of the metal complexesL-leucine-Ni (L-L

Palabras claves:

Powder X-ray diffraction, transition metal complexes, α-amino acids

Autores:

Belandría L.N., Delgado G.E., Luis E. Seijas, Mora A.J., Vivas P.J.

Fuentes:

scopus

Mostrando 10 resultados de: 11

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Palabras Claves

Investigating the stability of double head to tail dimers and ribbons in multicomponent crystals of cis-4-aminocyclohexanecarboxilic acid with water and oxalic acid

N-acetyl-5-isopropyl-2-tioxoimidazolidin-4-one: Synthesis, spectroscopic characterization, crystal structure, DFT calculations, Hirshfeld surface analysis and energy framework study

Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: A crystallographic and a theoretical approach

On the electron density localization in HF cyclic clusters

On the energetic and geometric description of the interaction between the isonipecotic and 1,1-cylobutanedicarboxilic acids

On the geometric and magnetic properties of the monomer, dimer and trimer of NiFe<inf>2</inf>O<inf>4</inf>

Solvent-free synthesis and crystal structure of rac-2-thiohydantoin-valine

Structural characterization of 2-amino-2-oxoacetic acid by x-ray powder diffraction and quantum chemistry

Synthesis, crystal structure analysis, small cluster geometries and energy study of (E)-Ethyl-4-(2-(thiofen-2-ylmethylene)hydrazinyl)benzoate

Synthesis, spectroscopic characterization, thermal analysis and X-ray diffraction study of two new complexes: Ni(II) L-leucinate and Ni(II) L-isoleucinate