High-Throughput Discovery of Conformation-Switching Mechanophores with Novel Response and Enhanced Reactivity
Heather J Kulik; Xiao Huang
Mechanophores offer unique opportunities in chemistry and material science, yet current mechanophores are often limited by low reactivity, irreversible transformation, or poor thermal stability. Here, we report the computational discovery of a new class of Cu 2+ complex mechanophores comprising two tridentate scorpionate ligands that reversibly switch from octahedral to square-planar coordination under mechanical load. We curate over 750 synthetically accessible candidates using ligands from...