. 2021 Mar 8;6(11):7646–7654. doi: 10.1021/acsomega.0c06257

Table 2. Partial Charges from Natural Atomic Orbital Analysis^a.

		Ni⁰			Fe²⁺
models	CO2	Ni⁰	Δ_eNi⁰	Δ_e(Ni⁰,A’s)	Fe²⁺	Δ_eFe²⁺	Δ_e(Fe²⁺,A’s)
1-PP	–0.812	0.804	0.334	0.588	N/A
2-PP^MeP	–0.793	0.862	0.215	0.556	N/A
3-PNP	–1.044	0.792	0.318	0.729	N/A
4-Ni-CO2-Fe	–1.214	0.908	0.434	0.884	1.424	0.147	0.143

Δ_eM and Δ_e(M,A’s) stand for the difference of atomic charges after CO₂ coordination for M and the sum of M and the anchor atoms (A’s) of the ligand, respectively. The reference charges are 0.474 for Ni⁰ and 1.277 for Fe²⁺ in M complex without CO₂.

Table 2. Partial Charges from Natural Atomic Orbital Analysisa.

Table 2. Partial Charges from Natural Atomic Orbital Analysis^a.