Display options
Cite
Mora AJ, Belandria LM, Delgado GE, et al. Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017;73:968-980doi: 10.1107/S2052520617011775.
Mora, A. J., Belandria, L. M., Delgado, G. E., Seijas, L. E., Lunar, A., & Almeida, R. (2017). Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach. Acta crystallographica Section B, Structural science, crystal engineering and materials, 73968-980. https://doi.org/10.1107/S2052520617011775
Mora, Asiloé J, et al. "Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 73 (2017): 968-980. doi: https://doi.org/10.1107/S2052520617011775
Mora AJ, Belandria LM, Delgado GE, Seijas LE, Lunar A, Almeida R. Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:968-980. doi: 10.1107/S2052520617011775. Epub 2017 Sep 29. PMID: 28981004.
Copy Download .nbib Format: NLM
Share it on

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Oct 01;73:968-980. doi: 10.1107/S2052520617011775. Epub 2017 Sep 29.

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

Acta crystallographica Section B, Structural science, crystal engineering and materials

Asiloé J Mora, Lusbely M Belandria, Gerzon E Delgado, Luis E Seijas, Angel Lunar, Rafael Almeida

Affiliations

  1. Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101, Venezuela.
  2. Laboratorio de Procesos Dinámicos en Química, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, 5101, Venezuela.

PMID: 28981004 DOI: 10.1107/S2052520617011775

Abstract

Single-crystal X-ray diffraction and quantum mechanical theories were used to examine in detail the subtle nature of non-covalent interactions in the [2:1:1] multicomponent crystal of 1,1-aminocyclopentanecarboxylic acid:oxalic acid:water. The crystal, which is a hydrate salt of the amino acid with the hydrogen-oxalate ion, also contains the zwitterion of the amino acid in equal proportions. It was found that a dimeric cation [Acc5(Z)...Acc5(C)]

Keywords: DFT-PBC calculations; amino acids; cocrystal; electron localization functions; hydrogen bonds; multicomponent crystals; noncovalent interactions; supramolecular chemistry

Publication Types

Grant support