Geometry optimizations and TD-DFT calculations have been carried out on series of fused-ring-expanded phthalonitriles, phthalocyanines, and aza-dipyrromethene boron difluoride (aza-BODIPY) dyes and trends in their optical and redox properties have been analyzed. The potential utility of fused-ring-expanded phthalocyanine and aza-BODIPY analogues for photodynamic therapy and near infrared region sensor applications is assessed on this basis. Recent attempts to prepare fused-ring-expanded aza-BODIPY analogues with benzene, pyrazine, and naphthalene rings have demonstrated that the properties of aza-BODIPYs vary markedly when different fused ring systems are added to the β -carbons of the pyrrole rings. A comparison of the TD-DFT calculations demonstrates that, as has previously been postulated, trends in the optical spectra, redox properties, and electronic structures of aza-BODIPYs follow those observed for the phthalonitrile precursors and the analogous phthalocyanines despite the absence of a fully conjugated macrocyclic perimeter that obeys Hückel's rule.
Sugar-O-BODIPY conjugates, in which the fluorescent dye O-BODIPY is linked to sugars directly through B-O-C bonds, have been synthesized via an acid-catalyzed transesterification procedure. Conjugates of glucose, xylose and ribose...
A lipophilic and electron-rich phthalocyanine (α,α'-n-OC5H11)8-H2Pc and its nickel(ii) complex (α,α'-n-OC5H11)8-Ni(ii)Pc have been synthesized and characterized. Detailed analyses of the electronic structure were carried out by spectroscopy, electrochemistry, spectroelectrochemistry, and TD-DFT calculations. A series of experiments demonstrate that the (α,α'-n-OC5H11)8-Ni(ii)Pc complex can be used as a catalyst for highly efficient carbonyl reductions.
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