Experimental and Theoretical Study of Selectivity in Mechanochemical Cocrystallization of Nicotinamide with Anthranilic and Salicylic Acid

• DOI: 10.1021/acs.cgd.7b01512
• Publication Date: 2018-02-27T17:40:50Z
• Authors: Stipe Lukin; Ivor Lončarić; Martina Tireli; Tomislav Stolar; Maria V. Blanco; Predrag Lazić; Krunoslav Užarević; Ivan Halasz
• Keywords: Cocrystal; Powder Diffraction; Anthranilic acid; Stoichiometry; Isonicotinamide

Selectivity in mechanochemical cocrystal formation between nicotinamide and anthranilic acid or salicylic was studied using tandem situ reaction monitoring by powder X-ray diffraction (PXRD) Raman spectroscopy. probed offering a competing coformer to previously prepared under competitive conditions where all coformers, different stoichiometric ratios, were introduced together the starting mixture. Reaction paths dependent on mixture composition, we find that of intermediates final product can be predicted from solid-state ab initio calculations relative energies possible mixtures. In some cases, quantitative assessment revealed profiles derived PXRD monitoring, directly indicating, for first time, reactivity molecular bulk crystalline level