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. 2014 Oct 1;136(42):15034–15045. doi: 10.1021/ja508361h

Figure 1.

Figure 1

Orbital interactions for a blue π (A) and a green σ (B) T1 Cu site in NiRs and MCOs. Strong π overlap between the Cu(3dx2y2) and SCys(3p) orbitals (A) results in strong π and weak σ charge-transfer intensity in absorption. Good σ overlap (B) reverses the intensity distribution between π and σ CT.