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. Author manuscript; available in PMC: 2018 Apr 26.
Published in final edited form as: Catal Sci Technol. 2017 Apr 26;7(12):2474–2485. doi: 10.1039/C7CY00587C

Table 1.

DFT (B3LYP/LANL2DZ)-optimized bond angles and distances of Cu(I) complexes bearing ligands 1, 2, 3, 5

Ligand Chelate arm length Bond angle ϑ [°] (N(1)−Cu−N(2)) Distance [Å] Cu−N(1)a Distance [Å] Cu-N(2)b
1 [5,5,5] 78.33, 78.40, 78.44 2.027, 2.028, 2.032 2.474
2 [6,6,6] 95.02, 95.14, 95.25 2.017, 2.018, 2.019 2.393
3 [7,7,7] 75.52, 91.87, 91.51 2.016, 2.022, 2.032 4.028
5 [5,6,6] 79.05, 93.68, 94.34 1.986, 2.027, 2.031 2.472
10 [6,6,6] 99.31, 99.35, 99.43 2.058, 2.061, 2.063 2.226
11 [5,5,5] 82.25, 82.39, 82.51 2.056, 2.057, 2.063 2.252
a

N(1): the nitrogen on triazole or pyridine ring.

b

N(2): the central amine nitrogen.