. 2019 Apr 25;123(19):4149–4157. doi: 10.1021/acs.jpca.9b00793

Table 2. Mean Bond Distances (in Å) from the DFT-Optimized Minimum-Energy Conformers of the Reduced and Oxidized Ions of [Ni/Cu(cyclam)]^a.

trans-III		trans-III		trans-V^b
Ni²⁺–N	Ni⁺–N	Cu²⁺–N	Cu⁺–N	Cu⁺–N
1.98(0)	2.10(0)	2.06(0.01)	2.17(0)	2.07(0) and 2.19(0)

Parenthesized values are the standard deviations.

Distorted tetrahedral conformer where the space diagonal nitrogen pair has unequal distances (diagonal NN): 3.82 versus 4.08 Å and angles (diagonal ∠NCuN): 121.4 versus 162.2°, respectively, while having a copper ion in the middle (see Figure 6) of both diagonal distances.

Table 2. Mean Bond Distances (in Å) from the DFT-Optimized Minimum-Energy Conformers of the Reduced and Oxidized Ions of [Ni/Cu(cyclam)]a.

Table 2. Mean Bond Distances (in Å) from the DFT-Optimized Minimum-Energy Conformers of the Reduced and Oxidized Ions of [Ni/Cu(cyclam)]^a.