. 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 7.

Calculated and Experimental Transition Energies (cm⁻¹), Oscillator Strengths f × 10³, and Band Assignments for LFe(N₃)₂

band^a

experimental^b

calculated^b

band assignments

15200 (3.3)

17300 (8.5)

17534 (2.2)

azide₂ π^nb(op) → Fe³⁺ 3d_xz

17992 (6.5)

azide₂ π^nb(op) → Fe³⁺ 3d_xy

19100 (21)

20349 (2.4)

azide₂ π^nb(ip) → Fe³⁺ 3d_yz

20630 (27)

azide₂ π^nb(ip) → Fe³⁺ 3d_xz

20650 (19)

21 280 (22)

azide₁ π^nb(op) → Fe³⁺ 3d_xy

22500 (31)

23088 (1.0)

azide₁ π^nb(ip) → Fe³⁺ 3d_xy

24202 (2.0)

azide₁ π^nb(ip) → Fe³⁺ 3d_yz

24700 (27)

24879 (1.0)

{azide}_{1 / 2} π^{nb} (op) \to {Fe}^{3 +} 3 d_{x^{2} - y^{2}}

25297 (1.0)

25393 (4.9)

25411 (1.3)

27 150 (36)

27138 (3.0)

{azide}_{1 / 2} π^{nb} (op) \to {Fe}^{3 +} 3 d_{z^{2}}

27785 (11)

28905 (1.8)

29100 (49)

29586 (1.4)

O → Fe³⁺ 3d_xz

30106 (4.4)

30530 (27)

31130 (61)

31379 (32)

O → Fe³⁺ 3d_xy

32537 (41)

33600 (79)

33559 (20)

{azide}_{1} π^{nb} (ip) \to {Fe}^{3 +} 3 d_{x^{2} - y^{2}}

Band numbers refer to the experimental Abs spectrum in Figure 10.

Oscillator strengths, f × 10³, are given in parentheses for each transition.