The optical properties and quantum chemical calculations of thienyl and furyl derivatives of pyrene.

A detailed electrochemical, photophysical and theoretical study is presented for various new thienyl and furyl derivatives of pyrene. Their optical properties are described based on UV-VIS absorption and both steady-state and time-resolved fluorescence spectroscopy. DFT and TDDFT calculations are also presented to support experimental data. The calculations results show that HOMO-LUMO orbitals are delocalized uniformly between aromatic core and aryl substituents. Good electrochemical stability of thienyl and furyl hybrids of pyrene confirm their potential application for light emitting electrochemical cells or spintronics mainly due to their beneficial optical and charge transport properties in electrochromic devices. In order to demonstrate this potential, an OLED device is presented. Synthesized compounds included in this OLED device both facilitate electron transport and act as a light emitting layer.

Ferrocene-donor and 4,5-dicyanoimidazole-acceptor moieties in charge-transfer chromophores with π linkers tailored for second-order nonlinear optics.

A series of new nonlinear optical chromophores (1-15) that were comprised of ferrocene-donor and 4,5-dicyanoimidazole-acceptor moieties and various π linkers of different length were synthesized. Support for the presence of significant DA interactions in these NLO-phores was obtained from the evaluation of the quinoid character of the 1,4-phenylene moieties and their electronic absorption spectra, which featured intense high-energy (HE) bands that were accompanied by less-intense low-energy (LE) bands. The redox behavior of these compounds was investigated by cyclic voltammetry (CV) and by rotating-disc voltammetry (RDV); their electrochemical gaps decreased steadily from 2.64 to 2.09 V. In addition to the experimentally obtained data, DFT calculations of their absorption spectra, HOMO/LUMO levels, and second-order polarizabilities (ß) (-2ω,ω,ω) were performed. A structure-property relationship study that was performed by systematically altering the π linker revealed that the intramolecular charge-transfer and nonlinear optical properties of these inorganic-organic hybrid D-π-A systems (1-15) were primarily affected by: 1) The presence of olefinic/acetylenic subunits; 2) the length of the π linker; and 3) the spatial arrangement (planarity) of the π linker.

Impact of heating method on the flocculation process using thermosensitive polymer.

The impact of suspension heating method on the flocculation process using thermosensitive polymer is reported in this paper. In experiments a model suspension of chalk in RO water (purified by Reverse Osmosis) was destabilized using a copolymer of N-isopropylacrylamide (NIPAM) and cationic diallyldimethyl ammonium chloride (DADMAC). The measurements were made using a laboratory setup consisting of a mixing tank with four baffles, Rushton turbine, laser particle sizer Analysette 22 by Fritsch and a system of pump and thermostating devices. Two different modes of heating were used. In the first case the temperature of the system was gently raised above the Lower Critical Solution Temperature (LCST) using an electrical heater placed inside the tank, while in the second case the system temperature was rapidly raised by an injection of hot water directly into the tank. It was proven that heating method as well as the polymer concentration was crucial to the shape and size of created flocs.

Electrochemistry and DFT simulation of optical spectra of N-ferrocenoyl-N'-ω-decenoyl-ethylenediamine.

A new hybrid organic-inorganic chromophore based on ferrocene was synthesized. In addition to a detailed synthesis description the article describes complex quantum chemical and experimental (UV-VIS and electrochemical) studies of the redox and chromophore characteristics. The properties studied include the diffusion coefficient as well as solvatochromic effects in solvents differing in polarity, namely dichloromethane, propylene carbonate and acetonitrile. The experimental results are discussed within a framework of theoretical description at the DFT and TDDFT (6-31G(df,p)) levels of theory, with the PCM solvation model. Accuracy of B3LYP and BLYP functionals in reproducing orbital energy levels and optical transitions of the title molecule is briefly discussed.