. Author manuscript; available in PMC: 2013 Oct 17.

Published in final edited form as: J Am Chem Soc. 2012 Oct 8;134(41):17125–17137. doi: 10.1021/ja306526d

Table 4.

Experimental and Computed Bond Lengths (Å) and Angles (deg) for (^iPrPDI)Fe(biphenyl)

	exptl	BS(3,1)	BS(1,1)	RKS
Fe(1)–N(1)	1.959(2)	2.188	2.057	2.048
Fe(1)–N(2)	1.852(2)	1.916	1.889	1.879
Fe(1)–N(3)	1.988(2)	2.179	2.050	2.047
Fe(1)–C(34)	1.965(3)	1.986	1.987	1.978
Fe(1)–C(45)	1.943(3)	2.032	1.951	1.961
N(1)–C(2)	1.315(4)	1.311	1.316	1.307
N(3)–C(8)	1.317(4)	1.313	1.318	1.307
N(2)–C(3)	1.360(4)	1.369	1.363	1.355
N(2)–C(7)	1.362(4)	1.369	1.364	1.355
C(2)–C(3)	1.438(4)	1.457	1.457	1.465
C(7)–C(8)	1.433(4)	1.456	1.455	1.465
N(2)–Fe(1)–C(34)	175.09(12)	178.6	179.3	176.7
N(2)–Fe(1)–C(45)	92.47(12)	98.9	96.4	92.0