Cu-catalyzed addition of azides to iodoalkynes

Inputs, outputs and orbitals for all molecules described 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 Each file is labelled according to the following table, depending on the specific iodoalkyne/azide combination present A CH3-CC-I and HN3 B CH3-CC-I and CH3-N3 C CH3-CC-I and PhN3 D CH3-CC-I and p-MePhN3 E CF3-CC-I and HN3 F CH3CH2-CC-I and HN3 G Ph-CC-I and HN3 H CF3-CC-I and CH3-N3 I CH3CH2-CC-I and CH3-N3 J Ph-CC-I and CH3-N3 K CF3-CC-I and PhN3 L CH3CH2-CC-I and PhN3 M Ph-CC-I and PhN3 N CF3-CC-I and p-MePhN3 O CH3CH2-CC-I and p-MePhN3 P Ph-CC-I and p-MePhN3 Q CH3-CC-I and CF3N3 R CF3-CC-I and CF3N3 S CH3CH2-CC-I and CF3N3 T Ph-CC-I and CF3N3 U CH3-CC-I and p-NO2-PhN3 V CF3-CC-I and p-NO2-PhN3 W CH3CH2-CC-I and p-NO2-PhN3 X Ph-CC-I and p-NO2-PhN3