Four Ni(II) diimine dithiolato complexes viz. [Ni{(S2C2Ph2)(1,10-Phenanthroline)}] (2), [Ni{(S2C2Ph2)(3,3'-dicarboxy-2,2'-bipyridyl)}] (3), [Ni{(S2C2Ph2)(4,4'-dicarboxy-2,2'-bipyridyl)}] (4) [Ni{(S2C2Ph2)(2,2'-bipyridyl)}] (5) have been prepared from [Ni(S2C2Ph2)2] (1) and characterized by microanalyses, UV-Vis, IR, (1)H and (13)C NMR. Attempts have been made to explain the nature of charge transfer in these molecules through quantum chemical calculations. The light harvesting properties of all the compounds have been studied using these compounds as photosensitizers in TiO2-based DSSC. The change in position of anchoring group on diimine derivative leads to different structural, electronic and light harvesting properties about the Ni(II) diimine dithiolate dyes.
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