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:<br><b>Pedro J. Silva</b> 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 <i>J. Phys. Chem. A,</i> 122, 7497-7507 <br><br><br><br>Other data reported in the same paper have been uploaded to<br>https://doi.org/10.6084/m9.figshare.5035682<br>https://doi.org/10.6084/m9.figshare.5165878https://doi.org/10.6084/m9.figshare.5418688<br><br>Each file is labelled according to the following table, depending on the specific iodoalkyne/azide combination present<br><br>A CH3-CC-I and HN3<br>B CH3-CC-I and CH3-N3<br>C CH3-CC-I and PhN3<br>D CH3-CC-I and p-MePhN3<br>E CF3-CC-I and HN3<br>F CH3CH2-CC-I and HN3<br>G Ph-CC-I and HN3<br>H CF3-CC-I and CH3-N3<br>I CH3CH2-CC-I and CH3-N3<br>J Ph-CC-I and CH3-N3<br>K CF3-CC-I and PhN3<br>L CH3CH2-CC-I and PhN3<br>M Ph-CC-I and PhN3<br>N CF3-CC-I and p-MePhN3<br>O CH3CH2-CC-I and p-MePhN3<br>P Ph-CC-I and p-MePhN3<br>Q CH3-CC-I and CF3N3<br>R CF3-CC-I and CF3N3<br>S CH3CH2-CC-I and CF3N3<br>T Ph-CC-I and CF3N3<br>U CH3-CC-I and p-NO2-PhN3<br>V CF3-CC-I and p-NO2-PhN3<br>W CH3CH2-CC-I and p-NO2-PhN3<br>X Ph-CC-I and p-NO2-PhN3