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Experimental and Theoretical Study of Selectivity in Mechanochemical Cocrystallization of Nicotinamide with Anthranilic and Salicylic Acid (CROSBI ID 248903)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Lukin, Stipe ; Lončarić, Ivor ; Tireli, Martina ; Stolar, Tomislav ; Blanco, Maria V. ; Lazić, Predrag ; Užarević, Krunoslav ; Halasz, Ivan. Experimental and Theoretical Study of Selectivity in Mechanochemical Cocrystallization of Nicotinamide with Anthranilic and Salicylic Acid // Crystal growth & design, 18 (2018), 3; 1539-1547. doi: 10.1021/acs.cgd.7b01512

Podaci o odgovornosti

Lukin, Stipe ; Lončarić, Ivor ; Tireli, Martina ; Stolar, Tomislav ; Blanco, Maria V. ; Lazić, Predrag ; Užarević, Krunoslav ; Halasz, Ivan.

engleski

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

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

mechanochemical selectivity ; mechanochemical cocrystallization ; nicotinamide ; anthranilic acid ; salicylic acid ; in situ Raman monitoring ; in situ PXRD ; tandem in situ monitoring

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Podaci o izdanju

18 (3)

2018.

1539-1547

objavljeno

1528-7483

1528-7505

10.1021/acs.cgd.7b01512

Povezanost rada

Kemija

Poveznice
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