Extraction of Chemical Reactivity and Structural Relaxations of an Organic Dye from the Short-Range Interaction with a Molecular Probe

A CO-functionalized atomic force microscope tip is used to locally probe local chemical reactivity and subtle structural relaxations of a single phthalocyanine molecule at different stages of pyrrolic-H abstraction. Spatially resolved vertical force spectroscopy unveils a variation of the maximum short–range attraction between CO and intramolecular sites, which is interpreted as a measure for the local chemical reactivity. In addition, the vertical position of the point of maximum attraction is observed to vary across the molecules. These changes follow the calculated adsorption heights of the probed molecular atoms.

Karl Rothe, Nicolas Néel, Marie-Laure Bocquet, Jörg Kröger

J. Phys. Chem. Lett. 2022, 10.1021/acs.jpclett.2c02140