title: RADMAP: Simple probes for rapid assessment of complex reactivity: A method and case studies on the reaction of hydrogen atoms with unsaturated organic molecules.
abstract: 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.
authors: Atlantic Centre for Green Chemistry, Department of Chemistry, Saint Mary's University, Halifax, NS B3H 3C3, Canada.
authors: Andrew K
authors: AK
authors: Long
authors: Atlantic Centre for Green Chemistry, Department of Chemistry, Saint Mary's University, Halifax, NS B3H 3C3, Canada.
authors: Jason A
authors: JA
authors: Fawcett
authors: Atlantic Centre for Green Chemistry, Department of Chemistry, Saint Mary's University, Halifax, NS B3H 3C3, Canada.
authors: Jason A C
authors: JAC
authors: Clyburne
authors: Atlantic Centre for Green Chemistry, Department of Chemistry, Saint Mary's University, Halifax, NS B3H 3C3, Canada. Electronic address: cory.pye@smu.ca.
authors: Cory C
authors: CC
authors: Pye
mesh_terms: D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D009930:Organic Chemicals / Q000737:chemistry*; D012984:Software
chemical_list: D009930:Organic Chemicals; D006859:Hydrogen
keywords: High throughput reactivity mapping; Hydrogen atom reactivity; Molecular exclusion surface based potential energy surface; Muon spin spectroscopy; Non-planar potential energy surfaces