Dft study of the optical and vibration spectra of a series of platinum-olefin complexes

Abstract

We report Density Functional Theory calculations providing the vibrational and optical properties of the homologous series of Pt-pyramidalized olefin complexes (CH2)n-(C8H10)Pt(PX3)2, where X = H and Ph, and n = 0, 1, 2, and 3. With an emphasis on n = 1, we compare and contrast the complexes revealing the role of the additional phenyl groups on the infrared and optical spectra. The relevance of these Pt-based compounds for dye-sensitized solar cells is discussed.