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. Author manuscript; available in PMC: 2014 Mar 18.
Published in final edited form as: Inorg Chem. 2013 Mar 7;52(6):3170–3177. doi: 10.1021/ic3026396

Table 2.

Comparison of Calculated and Observed Normal Modes of the Imidazole and Imidazolate Derivatives.a

Type [Fe(TPP)(2-MeHIm)]
Observed (Calculated)		 [K(222)][Fe(TPP)(2-MeIm−)]
Observed (Calculated)		 [Fe(OEP)(2-MeHIm)]
Observed (Calculated)		 [K(222)][Fe(OEP)(2-MeIm−)]
Observed (Calculated)		 Description
ip 212, 221 (220, 212, 228, 222) 208 (207, 210, 212, 218)
ip 294(292, 295) 277 (272, 274) 228 (220, 224, 230b) 224 (216, 226) ν 53
ip 408 (407, 411) 394 (390, 392) 256, 291 ( 263, 288, 289) 244, 266(sh) (250, 256, 260, 271) ν50
oop 216, 226 (197, 201, 203, 212)
oop 248 (266) 254 (260) 218, 230 (220, 230b) ~260 (248, 256, 264) γ6 (inverse doming)
νFe–NIm
oop 83, 116 (83, 87) 58, 103, 127 (80, 85) 72, 139 (116) 60, 115, 125 (103) (9 (doming)
Reference 38 this work 38 this work
a

All frequencies are expressed in cm−1.

b

230 cm−1 mode has both ip and oop character.