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. Author manuscript; available in PMC: 2024 Jun 7.
Published in final edited form as: J Am Chem Soc. 2023 Dec 27;146(1):500–513. doi: 10.1021/jacs.3c09983

Table 4.

Selected Bond Lengths (Å) and Angles (°) for 1-L calculated from DFT

L Cu-N1 Cu-O1/N Cu-N2/N3 N1-Cu-O5/N N2-Cu-N3
H2O 1.915 2.019 2.030/2.045 166 162
TMG 1.945 1.996 2.098/2.108 156 148
TBD 1.974 2.032 2.110/2.076 137 146
DBU 1.966 2.043 2.108/2.114 147 147
a

see Figures 2 and 3 for atomic numbering