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. 2014 Aug 19;136(35):12323–12336. doi: 10.1021/ja505403j

Figure 13.

Figure 13

DFT results detailing the effects of the JT distortion on nitride orbital orientation and state selectivity. Distortions along the B–Fe–N angle result in different electronic ground states being selected that may affect reactivity in Fe≡N and related systems.