Table 2.

Atomic partial charges q in 1‐Ae complexes (BP86‐D3(BJ)/def2‐SVP).

complex	q(Ae)	q(N1)[a]	q(N2)[a]	q(Fe)	q(O)
1‐Mg	1.77	−1.06	−1.00	0.55	−0.70
1‐Ca	1.74	−0.85	−0.98	0.54	−0.69
1‐Sr	1.74	−0.83	−0.97	0.55	−0.69
1‐Ba	1.73	−0.82	−0.93	0.56	−0.65 (−0.66)[b]

[a] See Figure 1 for atom numbering. [b] Slightly different values for the O atoms are found.