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. Author manuscript; available in PMC: 2015 Feb 4.
Published in final edited form as: Inorg Chem. 2008 Jun 6;47(13):5762–5774. doi: 10.1021/ic800073t

Table 4.

Bond Lengths (Å) and Bond Angles (deg) for LFe(N3)2 as Obtained by X-ray Crystallography and DFT Geometry Optimizations

crystal structure DFT/BP DFT/B3LYP
Bond Lengths
Fe–O         2.00         1.98         1.96
Fe–N(azide1)         1.98         1.96         1.96
Fe–N(azide2)         2.00         1.97         1.97
Fe–N(trans carboxylate)         2.24         2.37         2.37
Fe–N(trans azide1)         2.19         2.31         2.32
Fe–N(trans azide2)         2.28         2.44         2.45
Bond Angles
α(Fe–azide1) 121 123 123
α(Fe–azide2) 131 128 129
α(azide1−Fe–azide2)   97 102 101