. Author manuscript; available in PMC: 2017 Jan 13.

Published in final edited form as: J Am Chem Soc. 2015 Dec 23;138(1):104–107. doi: 10.1021/jacs.5b12008

Table 1.

¹H NMR chemical shifts (in ppm) and NO vibrational stretching frequencies (cm⁻¹) for the bound HNO/NOH ligands

system		δ _H	υ _NO
(OEP)Fe(HNO)(5-MeIm)	expt	13.99	1383
(P)Fe(HNO)(5-MeIm) P-1_N	calc	13.91	1375
(P)Fe(NOH_Down)(5-MeIm) P-1_O (trans)^a	calc	11.92	1005
(P)Fe(NOH_Down)(5-MeIm) P-1_O (cis)^a	calc	11.36	992
(P)Fe(NOH_Up)(5-MeIm)	calc	13.54	955

NO trans/cis with respect to the Me substituent of 5-MeIm. As this trans/cis effect is relatively small, only the trans isomer for the NOH_up conformation was studied here. The Down/Up conformations are for the H pointing to and away from the porphyrin ring, respectively.