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 |
|
0 | 8 | 1 | 3 | 5 | 54 | 0 | 6 | 0 | 0 | 0 | 0 | |
109b | −1.3684 |
|
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 |