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(A) Frontier Kohn—Sham orbitals computed for [(P3B)Fe≡N]+. (B) Löewdin population analysis of the empty 1a1 frontier orbital of [(P3B)Fe≡N]+. (C) Geometric analysis of the bonding in [(P3B)Fe(N2)]2−, (P3B)Fe(NNH2), and [(P3B)Fe≡N]+. The Fe—B distances from DFT models are given, along with the average Fe—P bond length from the EXAFS data. Shown in black are the Mayer bond orders (the average in the case of Fe—P).
