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. Author manuscript; available in PMC: 2014 Mar 25.

Published in final edited form as: Inorg Chem. 2012 Sep 13;51(19):10279–10289. doi: 10.1021/ic3012712

Table 3.

Selected Bond Distances (Å) and Bond Angles (deg) for 1-acac^PhF3·MeCN and 1-acac^PhF3(NO)·MeCN·0.5CH₂Cl₂ Obtained via XRD Experiments^a

	XRD		DFT
	1-acac^PhF3 MeCN	1-acac^PhF3(NO). MeCN·0.5CH₂Cl₂	1-acac^PhF3(NO)
Fe–Ol	2.064(1)	2.064(2)	2.104
Fe–O2	2.073(1)	2.069(2)	2.097
Fe–Nl	2.144(1)	2.109(2)	2.136
Fe–N3	2.164(1)	2.112(2)	2.140
Fe–NS	2.170(1)	2.203(2)	2.219
Fe–N7	2.255(1)	1.813(3)	1.761
Fe–O_acac (ave)	2.069	2.067	2.101
Fe–N_Tp (ave)	2.158	2.141	2.165
N7–O3		1.148(4)	1.176
Fe–N7–O3		147.7(3)	143.4
O1–Fe–N3	175.48(5)	174.2(1)	172.9
O2–Fe–Nl	177.83(5)	170.0(1)	173.4

^a

Metric parameters for the DFT-computed structure of 1-acac^PhF3(NO) are also included.