A DFT-D study on the electrochromic mechanism of ruthenium sulfoxide complexes
作者： Huifang Li , Lisheng Zhang , Hui Lin , Xiaolin Fan
DOI: 10.1039/C4RA06047D
关键词:
摘要: In this work, redox stimulated S → O and isomerization of the bound sulfoxide in [Ru(bpy)(tpy)(dmso)]2+ (bpy = 2,2′-bipyridine; tpy 2,2′:6′,2′′-terpyridine; dmso dimethyl sulfoxide) was explored theoretically with dispersion corrected density functional theory to gain an understanding electrochromic mechanism polypyridine ruthenium complexes. It is interesting note that oxidation reduction play different roles intramolecular ruthenium(II) Potential energy surface (PES) results demonstrate Ru–S Ru–O linkage more thermodynamically favored oxidized state Ru2+(S) complex. Differently, Ru3+(O) or Ru2+(O) complexes makes bond-breaking bond-making reaction much easier. These can be explained by effects on gap (ΔE) between S, donors Ru acceptors, which bond-strengths were determined.
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