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In situ monitoring of mechanochemical synthesis of calcium urea phosphate fertilizer cocrystal reveals highly effective water-based autocatalysis

https://doi.org/10.1039/C9SC06224F

Julien, Patrick A.; Germann, Luzia S.; Titi, Hatem M.; Etter, Martin; Dinnebier, Robert E.; Sharma, Lohit; Baltrusaitis, Jonas; Friščić, Tomislav (March 2020, Chemical Science)

Using the mechanosynthesis of the calcium urea phosphate fertilizer cocrystal as a model, we provide a quantitative investigation of chemical autocatalysis in a mechanochemical reaction. The application of in situ Raman spectroscopy and synchrotron X-ray powder diffraction to monitor the reaction of urea phosphate and either calcium hydroxide or carbonate enabled the first quantitative and in situ study of a mechanochemical system in which one of the products of a chemical reaction (water) mediates the rate of transformation and underpins positive feedback kinetics. The herein observed autocatalysis by water generated in the reaction enables reaction acceleration at amounts that are up to 3 orders of magnitude smaller than in a typical liquid-assisted mechanochemical reaction.
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Cover Feature: Disappearing Polymorphs in Metal–Organic Framework Chemistry: Unexpected Stabilization of a Layered Polymorph over an Interpenetrated Three‐Dimensional Structure in Mercury Imidazolate (Chem. Eur. J. 8/2020)

https://doi.org/10.1002/chem.201905863

Speight, Isaiah R.; Huskić, Igor; Arhangelskis, Mihails; Titi, Hatem M.; Stein, Robin S.; Hanusa, Timothy P.; Friščić, Tomislav (November 2019, Chemistry – A European Journal)

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Mechanochemical synthesis of a mercury(II) metal-organic framework reveals a two-dimensional polymorph stabilized by weak interactions

https://doi.org//10.26434/chemrxiv.9725303.v1

Speight, Isaiah R.; Huskić, Igor; Arhangelskis, Mihails; Titi, Hatem M.; Stein, Robin S.; Hanusa, Timothy P.; Friščić, Tomislav (August 2019, ChemRxiv)

Mechanochemistry reveals a novel polymorph of the mercury(II) imidazolate framework, based on square-grid (sql) topology layers. Reaction monitoring and periodic density functional theory calculations show that the sql-structure is of higher stability than the previously reported three-dimensional framework, with the unexpected stabilization of the lower dimensionality structure arising from weak interactions that include short interlayer C-H···Hg contacts, highlighting a potential role for agostic interactions in directing metal-organic framework topology.
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