Themed collection Fundamental Basis of Mechanochemical Reactivity

This themed collection includes a collection of articles on the fundamental basis of mechanochemical reactivity.

Polymer mechanochemistry has experienced a renaissance over the past decades, primarily propelled by the rapid development of mechanophores and principles governing the mechanochemical transduction or material strengthening.

Mechanochemistry has experienced a renaissance in recent years witnessing, at the molecular level, a remarkable interplay between theory and experiment.

This study investigates the mechanochemical reaction of hydrogen isotope exchange between solid benzoic acid and liquid heavy water.

Thermo-milling overcomes the kinetic barrier associated with a phase transition, and it occurs close to the temperature at which free energies of the two polymorphs cross each other.

Mechanochemical interconversions of a three-component halogen-bonded cocrystal system revealed a complex landscape of multicomponent phases, where all transformations were explained by periodic DFT calculations and dissolution calorimetry measurements.

Computational chemistry is able to reproduce and explain experimental reaction times for the synthesis of active pharmaceutical ingredients nitrofurantoin and dantrolene both in solution and ball milling conditions.

The occurrence of calcite–aragonite phase transformation when a mechanically activated eggshell is triggered by the presence of the organic material (eggshell membrane).

Combined time-resolved in situ analysis and numerical modelling reveals details of mechanochemical reaction mechanisms.

The physico-chemical investigation of superparamagnetic MCM41 like materials prepared by the novel combination of high energy ball milling and liquid crystal templating method is presented.

Mechanochemical reactivity suggests an interesting parallel between equimolar Al–Ni powder mixtures and multilayers.

Mechanochemical methods either under neat or liquid assisted conditions have proven to be successful in making the cocrystals with different stoichiometries.

The hydroquinone reducing agent is regenerated during the mechanochemical reduction of gold salt to form metal nanoparticles, and it remains active in the chemical reduction process even when used in sub-stoichiometric conditions.

Simulated indentation experiments reveal how the incident angle and speed affect connective neck formation, material transfer, and structural disruption; important parameters for the mechanochemical cocrystallisation of theophylline and citric acid.

This study investigates the mechanochemical reactions between AgBr with the liquid reagents 3-picolylamine and 4-picolylamine.

State of the art computations help explain the differences in reactivity between transient cocrystals that precede the mechanochemical activation of C–H bonds during the formation of rhodacyles.

Mechanochemical reaction constants, defined as dimensionless cubic force constants, tell us how easily mechanical force can lower reaction barriers and thus correlate well with the yields of the mechanochemical Diels–Alder reactions.

We present a new approach to monitoring mechanochemical transformations, using a magnetic resonance (MR) method in which relaxation time correlation maps are used to follow the formation of metal–organic frameworks (MOFs) Zn-MOF-74 and ZIF-8.

Surface chemistry influences the mechanochemical decomposition of antiwear additives.

Methodology for direct measurement of reaction enthalpy by isothermal calorimetry has been developed and applied for various reactions in solid state.

The possibility of manipulating the band gap E_g and nanostructuring of chalcopyrite CuFeS₂ by mechanochemical intervention is revealed. The nanostructuring of this mineral is reflected by the amorphization A of its structure.

The high pressure form of the organic semiconductor (TTF-BTD)₂I₃ is analysed with Raman and XRD and theoretical approaches. Although experimentally a very high-pressure form cannot be obtained, theory predicts the dimerization of TTF-BTD cations.

This paper presents methodology to quantitatively link the macroscale ball mill reaction parameters to fundamental drivers of chemical reactivity using a novel ball mill reactor with precise force control and integrated measurement.

Using electronic structure calculations, we show that oriented external electric fields have a strong effect on the mechanical force required to activate mechanophores.

Mechanochemistry has proven to be a highly effective method for the synthesis of organic compounds.

This work presents a promising approach for heating up reaction media during ball-milling reactions, using induction heating. Heat can be generated from the outside (jar heating) as well as the inside (bead heating).

The generation of a matrix of 144 mechanochemically-synthesized polymers reveals that the physical state, molecular size, geometry, flexibility, and electronic structure of the building blocks are crucial for polymer porosity.