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. Author manuscript; available in PMC: 2015 Feb 4.
Published in final edited form as: Inorg Chem. 2008 Jun 6;47(13):5762–5774. doi: 10.1021/ic800073t

Table 6.

Energies and Percent Compositions of the Relevant Spin-Down MOs Obtained from a Spin-Unrestricted DFT Calculation Using the X-ray Crystal Structure Coordinates of LFe(N3)2 and the One-Parameter Hybrid Functional PBE0

Fe 3d orbitals
Azide1
Azide2
MO E (eV) main contributor occ xy yz xz x2−y2 z2 px py pz px py pz
110b −1.2938
Fe 3dz2
 0   8   1   3   5 54   0   6   0   0   0   0
109b −1.3684
Fe 3dx2−y2
 0 26   0   2 24 13   0   3   0   6   2   4
108b −2.3156 Fe 3dxz 0   1   0 80   1   7   0   0   1   2   0   1
107b −2.3665 Fe 3dyz 0   5 62   0 14   1   1   0   6   1   2   0
106b −2.4590 Fe 3dxy 0 34 16   0 29   0   1   0   6   1   9   0
105b −6.2105 Azide2 πnb(op) 1   1   1   0   5   1 14   7   8 13 44   4
104b −6.4888 Azide2 πnb(ip) 1   2   0   2   2   1   1   2   2 26   9 28
103b −6.5349 Azide1 πnb(op) 1   1   6   0   3   0   3   4 44   0 11   1
101b −7.0574 Azide1 πnb(ip) 1   6   1   0   0   1   9 54   0   0 15   0