Azide binding to Cu+-iodoalkynes

Inputs, outputs and orbitals for the species present in the Cu+-catalyzed addition of electron-deficient azides to iodoalkynes, discussed in:Pedro J. Silva and Carlos E. P. Bernardo (2018), Influence of Alkyne and Azide Substituents on the Choice of the Reaction Mechanism of the Cu+-Catalyzed Addition of Azides to Iodoalkynes J. Phys. Chem. A, 122, 7497-7507 Other data reported in the same paper have been uploaded tohttps://doi.org/10.6084/m9.figshare.5035682https://doi.org/10.6084/m9.figshare.5165878https://doi.org/10.6084/m9.figshare.5418688Each file is labelled according to the following table, depending on the specific iodoalkyne/azide combination presentA CH3-CC-I and HN3B CH3-CC-I and CH3-N3C CH3-CC-I and PhN3D CH3-CC-I and p-MePhN3E CF3-CC-I and HN3F CH3CH2-CC-I and HN3G Ph-CC-I and HN3H CF3-CC-I and CH3-N3I CH3CH2-CC-I and CH3-N3J Ph-CC-I and CH3-N3K CF3-CC-I and PhN3L CH3CH2-CC-I and PhN3M Ph-CC-I and PhN3N CF3-CC-I and p-MePhN3O CH3CH2-CC-I and p-MePhN3P Ph-CC-I and p-MePhN3Q CH3-CC-I and CF3N3R CF3-CC-I and CF3N3S CH3CH2-CC-I and CF3N3T Ph-CC-I and CF3N3U CH3-CC-I and p-NO2-PhN3V CF3-CC-I and p-NO2-PhN3W CH3CH2-CC-I and p-NO2-PhN3X Ph-CC-I and p-NO2-PhN3