. Author manuscript; available in PMC: 2011 Sep 9.

Published in final edited form as: J Phys Chem A. 2010 Sep 9;114(35):9554–9569. doi: 10.1021/jp1052216

Table 7.

Calculated structural parameters (distance R in Å) and FeP–L bonding energies (E_bond in eV) for selected states of various FeP(L) complexes with the BP functional

System	State	R_{Ct(N4)⋯N(eq)}	R_Ct(N4)⋯Fe	R_Fe-N(ax)	E_bond(FeP–L)^a
FeP(Im)	S = 1	1.994	0.157	2.201
	S = 2	2.058	0.291	2.143	0.13 (B3LYP)^b
	S = 0	1.984	0.150	1.906	0.52 (BP)^c
FeP(1-MeIm)	S = 1	1.993	0.163	2.196
	S = 2	2.060	0.289	2.145	0.17 (B3LYP)
	S = 0	1.984	0.151	1.908	0.56 (BP)
FeP(2-MeIm)	S = 1	1.995	0.176	2.269
	S = 2	2.057	0.343	2.172	0.10 (B3LYP)
	S = 0	1.980	0.190	1.944	0.37 (BP)
	Exptl^d	2.043	0.42	2.161
FeP(1,2-Me₂Im)	S = 1	1.995	0.182	2.264
	S = 2	2.057	0.331	2.162	0.09 (B3LYP)
	S = 0	1.980	0.197	1.949	0.40 (BP)
FeP(4-EtIm)	S = 1	1.994	0.163	2.193
	S = 2	2.057	0.300	2.134	0.16 (B3LYP)
	S = 0	1.984	0.152	1.908	0.56 (BP)
FeP(His)	S = 1	1.994	0.159	2.187
	S = 2	2.058	0.303	2.131	0.17 (B3LYP)
	S = 0	1.984	0.148	1.909	0.58 (BP)
FeTpivPP(2-MeIm)	S = 1	1.988	0.156	2.238
	S = 2	2.048	0.356	2.171	0.15 (B3LYP)
	S = 0	1.975	0.198	1.950	0.40 (BP)
	Exptl^e	2.033	0.399	2.095

See text for the definition of E_bond.

Bonding energy calculated with B3LYP in the S = 2 state.

Bonding energy calculated with BP in the S = 0 state, as this state is the ground state or nearly the ground state obtained with BP.

X-ray crystal structural data on FeTPP(2-MeIm) (ref. ²⁰).

X-ray crystal structural data on FeTpivPP(2-MeIm) (ref. ²²).