期刊
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
卷 -, 期 27, 页码 4573-4580出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejic.201402253
关键词
Spin crossover; Iron; Dispersion corrections; Molecular modeling
资金
- Engineering and Physical Sciences Research Council (EPSRC)
Computing absolute spin-state energies continues to challenge quantum chemistry. Correlated wavefunction methods offer high accuracy but are expensive, whereas density functional theory (DFT) is faster, but its accuracy is variable. No universal functional has emerged, but predicting trends in spin-state energies is easier. Here, a simple DFT protocol is applied to the subtle variations in magnetic moments for Fe-II-(R,R')Pytacn complexes (Inorg. Chem. 2013, 52, 9229). Both BP86 and OPBE give satisfactory correlation coefficients (R-2 = 0.87 and 0.75, respectively), whereas the range-separated functional CAM-B3LYP performs worse (R-2 = 0.37). However, even for BP86 and OPBE, the p-CO2Et substituent is predicted to be too electron-donating. The relatively poor performance of CAM-B3LYP may be due to the more exacting test of DFT provided by mixed-ligand systems, where the competition between donors is an additional factor.
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