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The silicon-sulfur compound bis-1,3-[di(2,6-diisopropylphenoxy)]disiloxane-1,3-dithiol was obtained from silicon disulfide and 2,6-diisopropylphenol in a reaction catalyzed by imidazole or 4-(dimethylamino)pyridine (DMAP). The disiloxane-1,3-dithiol is produced in a low yield but in a repeatable manner and can be isolated as colorless crystals. The X-ray crystal structure of the compound reveals a linear or close-to-linear Si-O-Si angle and a mutual trans position of the two hydrosulfido groups. The compound forms a chelating mononuclear complex with cadmium ions. In the complex, the sulfido groups adopt a cis conformation, and the Si-O-Siangle deviates from linearity. The molecular structure of the compound is discussed on the basis of DFT calculations. [ABSTRACT FROM AUTHOR]

A model photosensitizer (D5) for application in dye-sensitized solar cells has been studied by a combination of XRD, theoretical calculations, and spectroscopic/chemometric methods. The conformational stability and flexibility of D5 and molecular interactions between adjacent molecules were characterized to obtain the driving forces that govern D5 uptake and grafting and to infer the most likely arrangement of the molecules on the surface of TiO2. A spectroscopic/chemometric approach was then used to yield information about the correlations between three variables that govern the uptake itself: D5 concentration, dispersant (chenodeoxycholic acid; CDCA) concentration, and contact time. The obtained regression model shows that large uptakes can be obtained at high D5 concentrations in the presence of CDCA with a long contact time, or in absence of CDCA if the contact time is short, which suggests how dye uptake and photovoltaic device preparation can be optimized. [ABSTRACT FROM AUTHOR]

The Inside Cover picture underlines the link between solar energy and a sustainable economy. The sunny sky represents the environment in which we live and the dye‐sensitized solar cell one of the tesserae needed to build the puzzle of a sustainable future. The optimization of DSC modules is facilitated through the chemical sciences represented by the molecule of D5, the topic of the paper, and through a deep comprehension of the molecular mechanism, represented by the 3D energetic landscape obtained by a combination of theoretical and experimental techniques. More details can be found in the Full Paper by Gianotti et al. on page 3039 (DOI: 10.1002/cssc.201402194). [ABSTRACT FROM AUTHOR]