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)].

Spin waves transport across a ferrimagnetically ordered nanojunction of cobalt-gadolinium alloy between cobalt leads

A model calculation is presented for the spin wave scattering and coherent transport at the ferrimagnetically ordered cobalt-gadolinium alloy nanojunction between cobalt leads. The structural model for the amorphous alloy nanojunction [Co_1/2Gd_1/2]₃ is considered as an ordered alloy hcp structure of three (0001) atomic planes between the leads. To analyze the spin dynamics and spin wave scattering at the nanojunction boundary, the phase field matching method (PFMT) is implemented over the ground state of the system, in the Heisenberg Hamiltonian representation. The coherent reflection and transmission probabilities of spin waves from the cobalt leads incident onto the nanojunction boundary are calculated, and numerical results are presented for the coherent SW transport across the nanojunction over the entire range of their frequencies. The results are especially valid in the interval between nanometric SW wavelengths greater than the nanojunction width and macroscopic wavelengths. They demonstrate in particular, the possibility of the resonance assisted maxima for the SW transmission spectra owing to the interactions between the incident spin waves and the localized spin resonances on the nanojunction. This effect is general and may be observed at different characteristic frequencies and corresponding incident angles.     

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.     

Entropy of MgO based on the Stacey equation of state

In the present communication we have modified the earlier calculations for the compression dependence of entropy of MgO using recent experimental data and more accurate equation of state. We have estimated the thermal expansivity with the help of the Anderson–Isaak equation at different compressions and selected temperatures up to the melting temperature of the solid. P–V relationship and compression dependence of isothermal bulk modulus are computed with the help of the Stacey equation of state. The results have been compared with those recommended by Cynn et al. [J. Phys. Chem. 99/19 (1995) 7813]. It is found that the entropy decreases with increasing compression along an isotherm.     

Spray pyrolysis-deposited TiO<Subscript>2</Subscript> thin films as high-performance lithium ion battery anodes

Focusing on additive-free electrodes, thin films are of typical interest as electrodes for lithium ion battery application. Herein, we report the fabrication of TiO₂ thin films by spray pyrolysis deposition technique. X-ray diffraction and transmission electron microscopic analysis confirms the formation of anatase TiO₂. Electrochemical evaluation of these sub-micron TiO₂ thin films exhibits high-rate performance and long cycling stability. At 1C rate (1C?=?335 mA/g), the electrode delivered discharge capacity of 247 mAh/g allowing about 0.74 lithium into the structure. The electrodes also delivered specific capacities of 122 and 72 mAh/g at 10 and 30C rates, respectively. Without conductive additives, this excellent performance can be attributed to the nanosize effect of TiO₂ particles combined with the uniform porous architecture of the electrode. Upon cycling at high rates (10 and 30C), the electrode exhibited excellent cycling stability and retention, specifically only <?0.6% capacity loss per cycle over 2500 cycles.     

Sb induced (7×7) to (1×1) surface phase transformation of the Si(111) surface

Adsorption of Sb at a very low flux rate results in an epitaxial layer-by-layer growth on Si(111) surface held at room-temperature. Band-bending is not observed for submonolayer Sb coverages while sharp changes in the photoemission features are observed for 1.0 monolayer (ML) Sb adsorption. Changes in the core level binding energy and width in X-ray photoelectron spectroscopy, surface related feature in Electron energy loss spectroscopy and spot intensity ratios in Low energy electron diffraction studies suggest a surface phase transition upon adsorption of 1.0 monolayer of Sb. A plausible model is proposed to explain the abrupt metal-semiconductor transformation at this critical coverage of 1.0 ML.     

Photon interaction studies using 241Am γ-rays

We have carried out some photon interaction measurements using 59.54 keV γ-rays from a ²⁴¹Am source. These include γ attenuation studies as well as photoelectric absorption studies in various samples. The attenuation studies have been made using leaf and wood samples, samples like sand, sugar etc., which contain particles of varying sizes as well as pellets and aqueous solutions of rare earth compounds. In the case of the leaf and wood samples, we have used the γ-ray attenuation technique for the determination of the water content in fresh and dried samples. The variation of the attenuation coefficient with particle size has been investigated for sand and sugar samples. The attenuation studies as well as the photoelectric studies in the case of rare earth elements have been carried out on samples containing such elements whose K-absorption edge energies lie below and close to the γ-energy used. Suitable compounds of the rare earth elements have been chosen as mixture absorbers in these investigations. A narrow beam good geometry set-up was used for the attenuation measurements. A well-shielded scattering geometry was used for the photoelectric measurements. The mixture rule was invoked to extract the values of the mass attenuation coefficients for the elements from those of the corresponding compounds. The results are consistent with theoretical values derived from the XCOM package.     

Voice Analysis of Postlingually Deaf Adults Pre- and Postcochlear Implantation

Objectives

To ascertain whether cochlear implantation (CI), without specific vocal rehabilitation, is associated with changes in perceptual and acoustic vocal parameters in adults with severe to profound postlingual deafness.

Hypothesis

Merely restoring auditory feedback could allow the individual to make necessary adjustments in vocal pattern.

Study Design

Prospective and longitudinal.

Methods

The experimental group composed of 40 postlingually deaf adults (20 males and 20 females) with no previous laryngeal or voice disorders. Participants’ voices were recorded before CI and 6–9 months after CI. To check for chance modifications between two evaluations, a control group of 12 postlingually deaf adults, six male and six female, without CI was also evaluated. All sessions composed of the recording of read sentences from Consensus Auditory-Perceptual Evaluation of Voice and sustained vowel /a/. Auditory and acoustic analyses were then conducted.

Results

We found a statistically significant reduction in overall severity, strain, loudness, and instability in auditory analysis. In vocal acoustic analysis, we found statistically significant reduction fundamental frequency (F0) values (in male participants) and F0 variability (in both genders). The control group showed no statistically significant changes in most vocal parameters assessed, apart from pitch and F0 (in female participants only). On comparing the interval of variation of results between the experimental and control groups, we found no statistically significant difference in vocal parameters between CI recipients and nonrecipients, with the exception of F0 variability in male participants.

Conclusions

The patients in our sample showed changes in overall severity, strain, loudness, and instability values, and reductions in F0 and its variability. On comparing the variation of results between the groups, we were able to prove in our study that implant recipients postlingually deaf adults (experimental group), without specific vocal rehabilitation, differed from nonrecipients (control group) in loudness and F0 variability sustained vowel /a/ in male participants.     

Structural and magnetic properties of self-assembled Sm-Co spherical aggregates

Self-assembled Sm-Co nanoparticles in the form of spherical aggregates (referred as nanospheres) with diameter ranging from 50 to 180 nm were achieved by means of polyol technique. The size distribution of the Sm-Co nanospheres can be regulated close to ∼100 nm by controlling the molar ratio of Sm:Co precursor. The spherical aggregates exhibited Sm₂Co₇ phase as a major constituent; while the aggregates obtained at higher Co concentration showed co-existence of Co-phase with Sm₂Co₇ phase. Upon annealing, the biphasic nature of nanospheres (Sm₂Co₇/Co) transformed into Sm₂Co₁₇ structure. By varying the Sm:Co precursor ratio from 1:5 to 1:9, the coercivity (H_c) and magnetization (M_s) values of the as-synthesized nanospheres can be tuned from 336 to 140 Oe and from 63.7 to 108 emu/g, respectively, and these values significantly improved after annealing. Maximum values of H_c (1050 Oe) at the Sm:Co molar ratio of 1:5 and M_s of 184.6 emu/g at the Sm:Co molar ratio of 1:9 were achieved in the annealed samples.     

Characterization, sintering and dielectric properties of nanocrystalline zinc oxide prepared by a citric acid-based combustion route

Nanosized zinc oxide has been synthesized through a novel single step solution combustion route using citric acid as fuel. The X-ray diffraction (XRD) analysis revealed that the synthesized ZnO nanopowder has the pure wurtzite structure. The phase purity of the nanopowder has been confirmed using differential thermal analysis (DTA), thermogravimetric analysis (TGA) and Fourier transform infrared spectroscopy (FT-IR). The morphology and crystalline size of the as-prepared nanopowder characterized by scanning electron microscopy (SEM) and transmission electron microscopy (TEM) revealed that the powder consisted of a mixture of nanoparticles and nanorods. The nanocrystalline ZnO could be sintered to ∼97% of the theoretical density at 1200 °C in 4 h. The dielectric constant (ε_r) and dielectric loss (ε_i) of sintered ZnO pellets at 5 MHz were 1.38 and 9×10⁻², respectively, at room temperature.