A Combined Experimental and DFT-TDDFT Study of the Excited-State Intramolecular Proton Transfer (ESIPT) of 2-(2′-Hydroxyphenyl) Imidazole Derivatives

We report a combined experimental and computational study of the effect of electron donor and acceptor groups on the excited state intramolecular proton transfer of 2-(2′-hydroxyphenyl) imidazole derivatives in solvents of different polarities. The changes in fluorescence properties, electronic transitions and energy levels are analyzed and discussed. The study was complemented using the Density Functional Theory (DFT)-Time Dependent DFT [B3LYP/6-31G(d)] computations. The calculated absorption and emission spectra of the imidazole derivatives are in good agreement with the experiments, thus allowing an assignment of the UV–vis spectra.     

Synthesis, Photo-physical and DFT Studies of ESIPT Inspired Novel 2-(2′,4′-Dihydroxyphenyl) Benzimidazole, Benzoxazole and Benzothiazole

Novel ESIPT inspired benzimidazole, benzoxazole and benzothiazole were synthesized from 2,4-dihydroxy benzoic acid and 1,2-phenelenediamine, 2-aminophenol, and 2-aminothiophenol respectively. The synthesized 2-(2′,4′-dihydroxyphenyl) benzimidazole, benzoxazole and benzothiazole are fluorescent and the emission characteristic are very sensitive to the micro-environment. They show a single absorption and dual emission with large Stokes shift originating from excited state intramolecular proton transfer. The absorption-emission characteristics of all these compounds are studied as a function of pH. The change in the electronic transition, energy levels, and orbital diagrams of synthesized compounds were investigated by the molecular orbital calculation and were correlated with the experimental spectral emission. Experimental absorption and emission wavelengths are in good agreement with those predicted using the Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) [B3LYP/6-31G(d)].

MHD laminar wall jet over a curved surface in a variable normal magnetic field

The effects of a magnetic field on jets of an electrically conducting fluid flowing over a curved surface, in the presence of a variable normal magnetic field, are studied. It is noted that the convex surface curvature h and the magnetic interaction parameter m, in small perturbation similarity solution have qualitatively similar effects. They increase the mass flux, decrease the momentum flux, decrease the wall shear and cause an adverse pressure gradient in the flow field.     

Effect of Discharge Plasma Potential on Diffusion Plasma Parameters Controlled by a Mesh Grid in a Double Plasma Device

The plasma region under investigation is separated from the discharge region by a mesh grid. Plasma potential and electron number densities and electron temperatures under bi‐Maxwellian approximation for electron distribution function of the multi‐dipole argon plasma are measured. The cold electrons in the diffusion region are produced by local ionization. The hot electrons are the ionizing electrons behaving as Maxwellian. The electron trapping process in the discharge region is produced by potential well due to positive plasma potential with respect to the anode and by a repulsive grid. The dependence of ratios of the density of the hot to the cold electrons N_E (=N_eh/N_ec) and hot to cold electron temperature T(=T_eh/T_ec) in the diffusion region on the depth of the potential well has been investigated. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Synthesis and characterization of Eu doped SrY2O4 phosphor

The present paper reports that TL glow curve and kinetic parameter of Eu³⁺ doped SrY₂O₄ phosphor irradiated by beta source. Sample was prepared by solid state preparation method. Sample was characterized by XRD analysis and particle size was calculated by Debye–Scherrer formula. The sample was irradiated with Sr-90 beta source giving a dose of 10 Gy and the heating rate used for TL measurements are 6.7 °C/s. The samples display good TL peaks at 106 °C, 225 °C and 382 °C. The corresponding kinetic parameters are calculated. The photoluminescence excitation spectrum at 247 and 364 nm monitored with 400 nm excitation and the corresponding emission peaks at 590, 612 and 624 nm are reported.     

TDDFT Investigation of the Electronic Structures and Photophysical Properties of Fluorescent Extended Styryl Push-Pull Chromophores Containing Carbazole Unit

Push-pull chromophores attached to carbazole based π-conjugating spacers bearing N-alkylamino donors, cyanovinyl and carbethoxy acceptors have been studied by the means of UV-Visible measurements. The intramolecular charge transfer (ICT) of these π-conjugated systems has also been tested by investigating the ability of the solute molecules to undergo shifts in their fluorescence emission maxima with increasing solvent polarity. Density Functional Theory [B3LYP/6-31G(d)] and Time Dependent Density Functional Theory [TD-B3LYP/6-31G(d)] computations have been used to have more understanding of the structural, molecular, electronic and photophysical parameters of push-pull dyes. The largest wavelength difference between the experimental and computed electronic absorption maxima was 45 nm. For emission, a largest difference of 61 nm was observed. The ground state and excited state dipole moments in different solvents were determined using experimental solvatochromic data and computed Onsager radii. The dipole moments of the molecules in the excited state were observed to be higher than in the ground state.     

Directional couplers in trapped image guide configuration

Dispersion characteristics and wave impedance of trapped coupled image guides are computed by using mode matching techniques. Dispersion curves for trapped coupled image guide are plotted for various dielectric materials and dimensional parameters. The hybrid directional couplers in the above configuration have been theoretically designed by computing the normalization propagation constant.