. Author manuscript; available in PMC: 2019 May 6.

Published in final edited form as: Inorg Chem. 2008 Apr 24;47(10):3993–4004. doi: 10.1021/ic702414m

Table 3.

INDO/S-CI calculated N₃⁻ → Fe³⁺ CT transition energies (cm⁻¹) and oscillator strengths (f×10³, in parentheses) for Q69E N₃-Fe³⁺SOD, N₃-Fe³⁺SOD, N₃-Fe³⁺(Mn)SOD, and Y34F N₃-Fe³⁺(Mn)SOD

	Q69E N₃-Fe³⁺SOD	N₃-Fe³⁺SOD	N₃-Fe³⁺(Mn)SOD	Y34F N₃-Fe³⁺(Mn)SOD
N₃⁻ π^nb(ip) → Fe³⁺ 3d
	22 183 (1.4)	24 657 (4.6)	25 526 (3.5)	24 187 (3.2)
	22 891 (1.5)	25 123 (8.0)	26 507 (23)^a	25 315 (33)^a
	23 146 (17)	25 791 (7.9)	26 761 (8.2)	25 433 (3.9)
	24 655 (42)^a	25 932 (44)^a	26 938 (27)^a	25 651 (3.9)
	26 535 (1.4)	29 043 (7.0)	31 011 (70)
N₃⁻ π^nb(op) → Fe³⁺ 3d
	28 249 (2.1)	28 885 (1.2)	29 019 (14)	28 087 (1.6)
	29 108 (42)	30 299 (67)^b	29 214 (7.1)	28 303 (15)
	29 885 (140)^b	31 516 (120)^b	29 801 (1.8)	30 212 (20)
			31 506 (52)^b	30 818 (157)^b
Asp → Fe³⁺ 3d_x²-y²	39 503 (28)	38 166 (26)	36 406 (22)	36 769 (16)

Assigned as N₃⁻ π^nb(ip) → Fe³⁺ 3d_x²-y² CT transition

Assigned as N₃⁻ π^nb(op) → Fe³⁺ 3d_z² CT transition