Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 30, Issue 2, Pages 203-211Publisher
WILEY
DOI: 10.1002/jcc.21029
Keywords
density functional theory; hypothetical functional B4XLYP; redox potential computation; iron/manganese/nickel model complexes; low/high spin states
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Funding
- Deutsche Forschungsgemeinschaft [Sfb 499 Project A5, GRK 80/2, GRK 268, GRK 788/1]
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Density functional theory (DFT) was combined with solution of the Poisson equation for continuum dielectric media to compute accurate redox potentials for several mononuclear transition metal complexes (TMCs) involving iron, manganese, and nickel. Progress was achieved by altering the B3LYP DFT functional (B4(XQ3)LYP-approach) and Supplementing it with an empirical correction term G(x) having three additional adjustable parameters, which is applied after the quantum-chemical DFT Computations. This method was used to compute 58 redox potentials of 48 different TMCs involving different pairs of redox states solvated in both protic and aprotic solvents. For the 59 redox potentials the root mean square deviation (RMSD) from experimental values is 65 mV. The reliability of the present approach is also supported by the observation that the energetic order of the spin multiplicities of the electronic ground states is fulfilled for all Studied TMCs, if the influence from the solvent. is considered as well. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 203-211, 2009
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