Table 2 The Bader charges in units of the elementary charge.

From: Redox chemistry and metal–insulator transitions intertwined in a nano-porous material

 

Fe 2 (DOBDC)

π-O 2

Z Fe

1.400

1.669

Z o′

−1.549

−1.495

Zo′′

−1.760

−1.732

Zo′′′

−1.770

−1.740

2.696

2.701

−0.013

0.023

0.793

0.792

0.065

0.126

Z H

0.137

0.147

 

−0.222

 

−0.222

  1. The charges are calculated at the PW91 geometry of π-O2. The atom labelling is deciphered in Fig. 1a.
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