RADMAP: Simple probes for rapid assessment of complex reactivity: A method and case studies on the reaction of hydrogen atoms with unsaturated organic molecules

•Rapid analysis and visualization of reaction between molecule and a monoatomic probe.•Case studies reported exploring the range of possible hydrogen atom addition modes.•We confirm our predictions using previously reported muon addition reactions

RADMAP, an open source program, allows for rapid analysis and visualization of the earliest stages of reactions between any molecule and a monoatomic probe (i.e., H*, H+, H−, Br*, or any other monoatomic species) using ab initio methods. This program creates non-planar potential energy surfaces of the initial interaction between a molecule of interest and the monoatomic probe. These surfaces can be used to both predict the site of addition as well as provide a qualitative estimate for the relative proportion of the formation of adducts; therefore, it gives insight into both the reactivity and the kinetic stability of a molecule. The program presents a way to quickly predict the number of signals anticipated in transverse field muon spin resonance spectra as well as their relative intensities.

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