. Author manuscript; available in PMC: 2013 Mar 7.

Published in final edited form as: J Am Chem Soc. 2012 Feb 27;134(9):4216–4228. doi: 10.1021/ja210067t

Table 2.

Structural parameters of the iron-ligand-bond in the ONIOM-optimized molecular structures of NP2 on which the calculations of the DOS presented in Figures 9-11 are based and comparison of calculated and observed iron ligand modes from NIS

	Heme carboxylates	Fe-Ligand distance [Å]	Fe-Ligand angle [°]	Fe-Ligand vibrations (calculated) [cm^-1]	NIS characteristic bands at [cm^-1]
NP2-NO	protonated	1.651	167.9	Fe-NO-stretch (630)	594, 581
	protonated	1.651	167.9	Fe-N-O-bend (591, 582)
	deprotonated	1.697	159.3	Fe-NO-stretch (539,549)
	deprotonated	1.697	159.3	Fe-N-O-bend (431, 421, 450, 460)
NP2-CN	protonated	1.936	178.2	Fe-CN-stretch (468)	439, 355, 327
	protonated	1.936	178.2	Fe-C-N-bend (443, 446, 406)
	deprotonated	1.947	176.9	Fe-CN-stretch (455)
	deprotonated	1.947	176.9	Fe-C-N-bend (451, 379)
NP2-Im	protonated	2.010	-	-	387, 350, 329
NP2-Im	deprotonated	2.022	-	-