Prediction of the mechanochemical reactivity of triarylmethane-based mechanophores using the Constrained Geometries Simulate External Force method.

Key Points

• The aim is to predict how triarylmethane-based mechanophores respond to mechanical stress using a new computational approach.
• Utilized the constrained geometries simulate external force (CoGEF) computational method
• Simulated mechanical stress on model mechanophores
• Analyzed mechanochemical reactivity outcomes
• Successfully predicted the mechanochemical behavior of triarylmethane-based mechanophores under force
• CoGEF method showed high accuracy in simulating reactions to mechanical stress