Computational Study of Bridge-mediated Intervalence Electron Transfer. Ii. Couplings in Different Metallocene Complexes
نویسندگان
چکیده
The constrained density functional theory (CDFT) was used to study bridge-mediated electron transfer processes in mixed-valence systems with two identical metallocene (cobaltocene, ruthenocene, and nickelocene) moieties linked by various bridge structures. Based on the electronic coupling matrix elements obtained from the CDFT calculations, the relationship between the bridge linkage and the e®ectiveness of intervalence transfer was discussed.
منابع مشابه
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