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. 2021 May 19;6(21):13704–13718. doi: 10.1021/acsomega.1c00906

Table 1. Calculated IR Values (in cm–1) for the Cu(II) Complexes in Methanol at the SMD/B3LYP/6-31+G(d) Level of Theory.

  ν(C=N) ν(C–O) ν(Cu–O) ν(Cu–N) ν(C=C) ν(C–H) ν(O–H)
1 1572.02–1552.34 1292.28–1283.72 455.01–436.16 408.47 1612.02–1589.71 3221.64–3217.07 3708.86–3708.35
2 1575.48–1562.37 1299.36–1296.15 442.35 430.36 1612.48–1579.71 3221.90–3213.60 3716.71–3706.91
3 1577.77–1565.65 1281.07–1275.39 468.68 411.82 1614.83–1588.56 3226.14–3221.38 3722.35–3710.83