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Síntesis supramolecular de ácido·amida en cocristales: desde la detección espectroscópica hasta la ingeniería de

Subhankar Saha¹, Gautam R Desiraju¹

¹Solid State and Structural Chemistry Unit , Indian Institute of Science , Bangalore 560 012 , India.

Journal of the American Chemical Society

|April 27, 2018

Resumen

Este estudio identifica la heterosíntesis del dímero ácido-amida en los cocristales mediante espectroscopia de infrarrojos. Las combinaciones ácido-base fuertes (cuadrante I) producen cristales predecibles y deformables, lo que permite la predicción de propiedades a partir de la estructura molecular.

Área de la Ciencia:

Química supramolecular
Ingeniería de cristales
Ciencias de los materiales

Sus antecedentes:

El heterosíntono del dímero ácido-amida es clave en la formación de cocristales.
El enlace de hidrógeno, particularmente O-H·O, impulsa el ensamblaje de heterodímeros.

Objetivo del estudio:

Identificación y caracterización de la heterosíntesis del dímero ácido-amida.
Para explorar la relación entre las propiedades moleculares y la formación de cocristales.
Para correlacionar la estructura cristalina con las propiedades mecánicas como la deformabilidad.

Principales métodos:

Espectroscopia infrarroja (IR) para la identificación del sintón.
Prueba combinatoria de cristalización (36 intentos).
Clasificación de las combinaciones ácido-base en cuatro cuadrantes.

Principales resultados:

22 cocristales fueron sintetizados con éxito.
Cuadrante I (ácido-base fuerte) formado predominantemente por heterodímeros planos de ácido-amida.
Los cristales del cuadrante I mostraron una deformabilidad significativamente mayor (57%) en comparación con otros cuadrantes (14%).

Conclusiones:

Las características moleculares, específicamente la acidez y la basicidad, dictan el ensamblaje supramolecular y las propiedades cristalinas.
Los cocristales del cuadrante I son adecuados para la ingeniería de materiales cortables y elásticos.
La predicción de las propiedades mecánicas de los cocristales es factible en función de las estructuras moleculares constituyentes.

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