Documentos de Belandría L.N. | REDI

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Palabras Claves: "DFT calculations"

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Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials(1)

Área temáticas

Química orgánica(1)

Área de conocimiento

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Origen

Palabras Claves

Hirshfeld surface analysis(1)

Hydrogen bonding(1)

QTAIM and NCI topological analysis(1)

conformational polymorphism(1)

noncovalent interactions(1)

Two conformational polymorphs of 4-methylhippuric acid

Abstract: 4-Methylhippuric acid {systematic name: 2-[(4-methylbenzoyl)amino]ethanoic acid}, a p-xylene excrete

Palabras claves:

conformational polymorphism, DFT calculations, Hirshfeld surface analysis, Hydrogen bonding, noncovalent interactions, QTAIM and NCI topological analysis, single-crystal X-ray diffraction

Belandría L.N., Delgado G.E., Guillen M., José Luis Burgos, Luis E. Seijas, Luis Rincon, Mora A.J., Ramrez J.W.