Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals.

ABSTRACT: Although solvent-free mechanochemical synthesis continues to gain ever greater importance, the molecular scale processes that occur during such reactions remain largely uncharacterised. Here, we apply computational modelling to indentations between particles of crystals of aspirin and meloxicam under a variety of conditions to mimic the early stages of their mechanochemical cocrystallisation reaction. The study also extends to the effects of the presence of small amounts of solvent. It is found that, despite the solid crystalline nature of the reactants and the presence of little or no solvent, mixing occurs readily at the molecular level even during relatively low-energy collisions. When indented crystals are subsequently drawn apart, a connective neck formed by a mixture of the reactant

SUBMITTER: Ferguson M 

PROVIDER: S-EPMC6427933 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature