COMPUTATIONAL INVESTIGATION AND MECHANOCHEMICAL SYNTHESIS OF CROWN ETHER CO-CRYSTALS

Abstract

Computational and experimental research are the two scientific avenues moving concurrently. Here we explore the conformation data analysis of a series of 18C6 and substituted 18C6 using the potential of computational approaches and also mechanochemically prepare the binary and ternary co-crystals of the less-studied DB18C6. Firstly, we sort out the conformations of crown ethers using CONQUEST, MERCURY, VMD, and Gaussview 6.0 from the list of reported co- crystal data. This investigation reveals the impact of conformations on cocrystallization. Secondly, through mechanochemical preparation of binary and ternary system of DB18C6 in the presence of methanol (50 μL) as the liquid phase and using a high-energy micro ball mill, we explored and optimized the efficient formation of the multicomponent systems. The resultant co-crystals were characterized by optical microscopy, hot-stage, and powder X-ray diffraction (PXRD).