Themed collection Fundamental Basis of Mechanochemical Reactivity
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Polymer mechanochemistry: from single molecule to bulk material
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.
Phys. Chem. Chem. Phys., 2024,26, 679-694
https://doi.org/10.1039/D3CP04160C
Wandering through quantum-mechanochemistry: from concepts to reactivity and switches
Mechanochemistry has experienced a renaissance in recent years witnessing, at the molecular level, a remarkable interplay between theory and experiment.
Phys. Chem. Chem. Phys., 2024,26, 21-35
https://doi.org/10.1039/D3CP04907H
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A kinetic study of mechanically activated atom exchange: the effect of milling frequency and ball mass
This study investigates the mechanochemical reaction of hydrogen isotope exchange between solid benzoic acid and liquid heavy water.
Phys. Chem. Chem. Phys., 2024,26, 16438-16443
https://doi.org/10.1039/D3CP06147G
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Direct in situ measurement of polymorphic transition temperatures under thermo-mechanochemical conditions
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.
Phys. Chem. Chem. Phys., 2024,26, 4840-4844
https://doi.org/10.1039/D3CP04364A
Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies
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.
Phys. Chem. Chem. Phys., 2023,25, 28576-28580
https://doi.org/10.1039/D3CP04358D
Calcite-aragonite transformation in eggshell: A crucial role of organics and assessment of the impact of milling conditions on its extent using Taguchi design
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
https://doi.org/10.1039/D4CP02354D
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Kinetics of the mechanically induced ibuprofen–nicotinamide co-crystal formation by in situ X-ray diffraction
Combined time-resolved in situ analysis and numerical modelling reveals details of mechanochemical reaction mechanisms.
Phys. Chem. Chem. Phys., 2024,26, 22041-22048
https://doi.org/10.1039/D4CP01457J
Combining high energy ball milling and liquid crystal templating method to prepare magnetic ordered mesoporous silica. A physico-chemical investigation
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.
Phys. Chem. Chem. Phys., 2024,26, 13020-13033
https://doi.org/10.1039/D3CP04213H
Mechanochemical ignition of self-propagating reactions in equimolar Al–Ni powder mixtures and multilayers
Mechanochemical reactivity suggests an interesting parallel between equimolar Al–Ni powder mixtures and multilayers.
Phys. Chem. Chem. Phys., 2024,26, 12316-12323
https://doi.org/10.1039/D3CP05401B
Comparison of mechanochemical methods in the synthesis of binaphthol–benzoquinone based cocrystals
Mechanochemical methods either under neat or liquid assisted conditions have proven to be successful in making the cocrystals with different stoichiometries.
Phys. Chem. Chem. Phys., 2024,26, 12545-12551
https://doi.org/10.1039/D3CP04713J
Mechanochemical hydroquinone regeneration promotes gold salt reduction in sub-stoichiometric conditions of the reducing agent
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.
Phys. Chem. Chem. Phys., 2024,26, 11436-11444
https://doi.org/10.1039/D3CP05609K
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Exploring mechanochemistry of pharmaceutical cocrystals: effect of incident angle on molecular mixing during simulated indentations of two organic solids
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.
Phys. Chem. Chem. Phys., 2024,26, 9940-9947
https://doi.org/10.1039/D3CP05475F
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Liquid reagents are not enough for liquid assisted grinding in the synthesis of [(AgBr)(n-pica)]n
This study investigates the mechanochemical reactions between AgBr with the liquid reagents 3-picolylamine and 4-picolylamine.
Phys. Chem. Chem. Phys., 2024,26, 5010-5019
https://doi.org/10.1039/D3CP04791A
Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactions
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.
Phys. Chem. Chem. Phys., 2024,26, 2228-2241
https://doi.org/10.1039/D3CP04201D
Theoretical study on the mechanochemical reactivity in Diels–Alder reactions
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.
Phys. Chem. Chem. Phys., 2024,26, 873-878
https://doi.org/10.1039/D3CP04465C
In situ monitoring of mechanochemical MOF formation by NMR relaxation time correlation
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.
Phys. Chem. Chem. Phys., 2024,26, 543-550
https://doi.org/10.1039/D3CP05555H
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Effects of surface chemistry on the mechanochemical decomposition of tricresyl phosphate
Surface chemistry influences the mechanochemical decomposition of antiwear additives.
Phys. Chem. Chem. Phys., 2024,26, 278-292
https://doi.org/10.1039/D3CP05320B
Direct thermodynamic characterization of solid-state reactions by isothermal calorimetry
Methodology for direct measurement of reaction enthalpy by isothermal calorimetry has been developed and applied for various reactions in solid state.
Phys. Chem. Chem. Phys., 2024,26, 67-75
https://doi.org/10.1039/D3CP03933A
The manipulation of natural mineral chalcopyrite CuFeS2via mechanochemistry: properties and thermoelectric potential
The possibility of manipulating the band gap Eg and nanostructuring of chalcopyrite CuFeS2 by mechanochemical intervention is revealed. The nanostructuring of this mineral is reflected by the amorphization A of its structure.
Phys. Chem. Chem. Phys., 2023,25, 31125-31136
https://doi.org/10.1039/D3CP01788E
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High pressure behaviour of the organic semiconductor salt (TTF-BTD)2I3
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.
Phys. Chem. Chem. Phys., 2023,25, 31410-31417
https://doi.org/10.1039/D3CP04220K
Mechanistic model for quantifying the effect of impact force on mechanochemical reactivity
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.
Phys. Chem. Chem. Phys., 2023,25, 29088-29097
https://doi.org/10.1039/D3CP02549G
Using oriented external electric fields to manipulate rupture forces of mechanophores
Using electronic structure calculations, we show that oriented external electric fields have a strong effect on the mechanical force required to activate mechanophores.
Phys. Chem. Chem. Phys., 2023,25, 28070-28077
https://doi.org/10.1039/D3CP03965J
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Exploring the role of solvent polarity in mechanochemical Knoevenagel condensation: in situ investigation and isolation of reaction intermediates
Mechanochemistry has proven to be a highly effective method for the synthesis of organic compounds.
Phys. Chem. Chem. Phys., 2023,25, 23637-23644
https://doi.org/10.1039/D3CP02883F
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Induction-heated ball-milling: a promising asset for mechanochemical reactions
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).
Phys. Chem. Chem. Phys., 2023,25, 23435-23447
https://doi.org/10.1039/D3CP02540C
Rationalizing the formation of porosity in mechanochemically-synthesized polymers
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.
Phys. Chem. Chem. Phys., 2023,25, 16781-16789
https://doi.org/10.1039/D3CP02128A
About this collection
There is a growing need to understand how mechanical energy drives physico-chemical transformations in individual molecules as well as in complex materials, which requires a non-traditional way of thinking about chemical reactivity. This themed collection aims to highlight original achievements or historical perspectives which provide or discuss developments in understanding fundamental aspects of mechanically driven reactivity of individual molecules and solids.
Guest Edited by: Adam A.L. Michalchuk (University of Birmingham) and Francesco Delogu (University of Cagliari).