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. 2013 Oct 15;9(11):5004–5020. doi: 10.1021/ct4007585

Table 6. Comparison of Experimental and DFT-Calculated ΔEQ Values of Orbital Singlet (S) and Doublet (D) States of Fe(II) Complexesc.

compound state temp./K exptl.a B3LYPb
[Fe(H2O)6]2+ S 107 –3.36 –3.66
[Fe(H2O)6]2+ D 295 +1.40 +1.25
[Fe(DCTU)6]2+ S 77 –3.31 –3.27
[Fe(DCTU)6]2+ D 300 +1.32 +0.94
a

Experimental values were taken from refs (102) and (103).

b

In combination with the STO-TZP basis set. Note that for [Fe(DCTU)6]2+, we performed the calculations on the [Fe(DMTU)6]2+ (DMTU = N, N′-dimethylthiourea) model compound in order to reduce computational cost.

c

Values are given in mm s–1.