Optical Limiting and Femtosecond Pump-Probe Transient Absorbance Properties of a 3,5-distyrylBODIPY Dye.

The optical limiting (OL) properties of a 3,5-di--benzyloxystyrylBODIPY dye with an -acetamidophenyl moiety at the -position have been investigated by using the open-aperture Z-scan technique at 532 nm with 10 ns laser pulses. There is a ca. 140 nm red shift of the main spectral band to 644 nm relative to the corresponding BODIPY core dye, due to the incorporation of -benzyloxystyryl groups at the 3,5-positions.

Methodological Survey of Simplified TD-DFT Methods for Fast and Accurate Interpretation of UV-Vis-NIR Spectra of Phthalocyanines.

A methodological survey of density functional theory (DFT) methods for the prediction of UV-visible (vis)-near-infrared (NIR) spectra of phthalocyanines is reported. Four methods, namely, full time-dependent (TD)-DFT and its Tamm-Dancoff approximation (TDA), together with their simplified modifications (sTD-DFT and sTDA, respectively), were tested by using the examples of unsubstituted and alkoxy-substituted metal-free ligands and zinc complexes. The theoretical results were compared with experimental data derived from UV-visible absorption and magnetic circular dichroism spectroscopy.

Flexible Metal-Porphyrin Dimers (M=Mn Cl, Co , Ni , Cu ): Synthesis, Spectroscopy, Electrochemistry, Spectroelectrochemistry, and Theoretical Calculations.

Four metalloporphyrin dimers linked by bridging amide-bonded xanthene moieties and that contain either Mn , Co , Ni , or Cu metal centers were synthesized. Various spectroscopic, electrochemical, and spectroelectrochemical methods were used to study trends in their properties. Their electronic structure and optical properties were analyzed through a comparison of the electronic absorption and magnetic circular dichroism (MCD) spectral data with the results of time-dependent (TD)-DFT calculations.