New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited
Diego Garay‐Ruiz, Moises Álvarez‐Moreno, Carles Bó, Emilio Martínez‐Núñez
Abstract
(via amino radical); (ii) a barrierless reaction between methylene radical and phenyl isocyanide, which might be an operative mechanism under the conditions of the interstellar medium; and (iii) reaction channels leading to both hydrogen cyanide and hydrogen isocyanide, of potential astrochemical interest as the computed HNC/HCN ratios greatly exceed the calculated equilibrium value at very low temperatures. The reported reaction networks can be very valuable to supplement databases of kinetic data, which is of remarkable interest for pyrolysis and astrochemical studies.
Topics & Concepts
Indole testChemistryReaction mechanismComputational chemistryMethyleneChemical spaceIsocyanideHydrogen cyanideChemical reactionWorkflowComputer scienceDrug discoveryDatabaseStereochemistryOrganic chemistryBiochemistryCatalysisAdvanced Chemical Physics StudiesAtmospheric chemistry and aerosolsPhotochemistry and Electron Transfer Studies