Influence of the substituent in the benzene ring on the structure and properties of two isostructural crystals

Abstract

Isostructural crystals are crucial for the development of high-performance functional materials and precise control over physicochemical properties, whereas the design of isostructural crystals is extremely challenging. In this work single-component isostructural crystals were obtained with the substitution of side-chain groups. High-quality single crystals of isostructural crystals methyl 2-amino-5-methylbenzoate (MAMB) and methyl 2-amino-5-methoxybenzoate (MAMOB) were harvested through sublimation crystallization. Their crystal structures were determined by single-crystal X-ray diffraction (SCXRD). Similar intermolecular interactions and packing modes suggested that MAMB and MAMOB are 3D isostructural, and the quantitative similarity parameters were calculated via the XPac program. Furthermore, these two obtained isostructural crystals exhibited similar blue light emission behaviors and solvation effects.