Covalent mechanochemistry: theoretical concepts and computational tools with applications to molecular nanomechanics
J Ribas-Arino, D Marx - Chemical reviews, 2012 - ACS Publications
In the following section, we will recapitulate selected experimental milestones through the
eyes of the theoretician, which, in our opinion, significantly advanced the field of covalent …
eyes of the theoretician, which, in our opinion, significantly advanced the field of covalent …
Advances in quantum mechanochemistry: electronic structure methods and force analysis
In quantum mechanochemistry, quantum chemical methods are used to describe molecules
under the influence of an external force. The calculation of geometries, energies, transition …
under the influence of an external force. The calculation of geometries, energies, transition …
Validation of the CoGEF method as a predictive tool for polymer mechanochemistry
The development of force-responsive molecules called mechanophores is a central
component of the field of polymer mechanochemistry. Mechanophores enable the design …
component of the field of polymer mechanochemistry. Mechanophores enable the design …
Chemomechanics: chemical kinetics for multiscale phenomena
Z Huang, R Boulatov - Chemical Society Reviews, 2011 - pubs.rsc.org
The purpose of this critical review is to introduce the reader to an increasingly important
class of phenomena: enormous changes in rates of simple chemical reactions within …
class of phenomena: enormous changes in rates of simple chemical reactions within …
The physical chemistry of mechanoresponsive polymers
Stretching a polymer can accelerate chemical reactions of its monomers by many orders of
magnitude. Exploiting such effects may enable materials scientists to engineer a material's …
magnitude. Exploiting such effects may enable materials scientists to engineer a material's …
Mechanochemical transduction of externally applied forces to mechanophores
We present a theoretical study on the role played by aliphatic polymer chains in the
transduction of external forces to mechanophores being at the heart of force spectroscopy …
transduction of external forces to mechanophores being at the heart of force spectroscopy …
High intensity focused ultrasound and redox dual responsive polymer micelles
Y Li, R Tong, H **a, H Zhang, J Xuan - Chemical communications, 2010 - pubs.rsc.org
A novel class of HIFU and redox dual responsive polymer with a disulfide bond weak
linkage is developed. The novel modality of HIFU and redox triggered release allows for the …
linkage is developed. The novel modality of HIFU and redox triggered release allows for the …
Molecular tensile machines: anti-arrhenius cleavage of disulfide bonds
Molecular tensile machines are bottlebrush molecules where tension along the backbone is
self-generated due to steric repulsion between the densely grafted side chains. Upon …
self-generated due to steric repulsion between the densely grafted side chains. Upon …
Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties
T Bettens, M Alonso, P Geerlings… - Physical Chemistry …, 2019 - pubs.rsc.org
In molecular mechanochemistry, the chemical properties of a reactant system are modified
through the absorption of mechanical energy at the single molecular level, as opposed to …
through the absorption of mechanical energy at the single molecular level, as opposed to …
Pinpointing mechanochemical bond rupture by embedding the mechanophore into a macrocycle
D Schütze, K Holz, J Müller, MK Beyer… - Angewandte Chemie …, 2015 - Wiley Online Library
Mechanophores contain a mechanically labile bond that can be broken by an external
mechanical force. Quantitative measurement and control of the applied force is possible …
mechanical force. Quantitative measurement and control of the applied force is possible …