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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 to
https://doi.org/10.6084/m9.figshare.5035682
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
Other data reported in the same paper have been uploaded to
https://doi.org/10.6084/m9.figshare.5035682
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
