. Author manuscript; available in PMC: 2006 Sep 29.

Published in final edited form as: Inorg Chem. 2006 Sep 4;45(18):7050–7052. doi: 10.1021/ic0613356

Table 1.

Notable bonding parameters for [Fe(OEP)(CO)] and related compounds.

Complex	Fe–XY^a	X–Y^a	Fe–X–Y^b	Fe–Np^a	Fe–L_ax^a	ΔFe^d	νX–Y^c	ref
[Fe(OEP)(CO)]	1.7140(11)	1.1463(12)	177.20(8)	1.988(2)	–	0.20	1944^e	tw
[Fe(OEP)(CO)].C₆H₆	1.7077(13)	1.1259(16)	177.20(11)	1.984(3)	–	0.22	1948^e	tw
[Fe(OEP)(NO)]	1.722(2)	1.167(3)	144.4(2)	2.004(15)	–	0.29	1666^e	12
[Fe(OEP)(NO)]	1.7307(7)	1.1677(11)	142.74(8)	2.010(13)	–	0.27	1673^e	12
[Fe(OEP)(NO)]⁺	1.6528(13)	1.140(2)	173.19(13)	1.994(5)	–	0.32	1838^e	13
[Fe(OEP)(NO)]⁺	1.644(3)	1.112(4)	176.9(3)	1.994(1)	–	0.29	1868^e	16
[Fe(OEP)(CS)]	1.662(3)	1.559(3)	176.3(2)	1.982(5)	–	0.23	1292^e	17
[Fe(Deut)(CO)(THF)]	1.706(5)	1.144(5)	178.3(14)	1.98(3)	2.127(4)	0.10	1955^f	18
[Fe(OEP)(CO)(1-MeIm)]	1.744(5)	1.158(5)	175.1(4)	2.000(3)	2.077(3)	0.00	1965^g	19
[Fe(OEP)(CO)(1-MeIm)]	1.7733(12)	1.1413(15)	175.67(11)	2.010(4)	2.0544(9)	0.02	1980^e	20
[Fe(OEP)(NO)(1-MeIm)]⁺	1.6465(17)	1.135(2)	177.28(17)	2.003(5)	1.9889(16)	0.02	1921^e	21
[Fe(TPP)(NO)(1-MeIm)]	1.750(2)	1.182(3)	137.7(2)	2.008(13)	2.173(2)	0.04	1628^e	22
[Fe(OEP)(CS)(1-MeIm)]	1.703(4)	1.563(4)	172.2(2)	2.001(4)	2.112(3)	0.10	1272^e	23
[Fe(OEP)(CO)₂]	1.8558(10)	1.1216(13)	173.95(9)	2.0133(7)	1.558(10)	0.00	2021^e	tw

degrees.

cm−1

Displacement from 24-atom meanplane.

Nujol mull.

THF.

CD₂Cl₂ solution.