Synthesis,structural, and spectroscopic (FT-IR,NMR, and UV) Characterization of 1-(Cyclohexylmethyl)-2-(pyridin-2-yl)-1<Emphasis Type="Italic">H</Emphasis>-benzo[<Emphasis Type="Italic">d</Emphasis>]imidazole by experimental techniques and quantum chemical calculations

The title compound (II), 1-(cyclohexylmethyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole (C₁₉H₂₁N₃), was synthesized via N-alkylation of 2-(pyridin-2-yl)-1H-benzo[d]imidazole (I). Both compounds I and II were characterized by IR, NMR and UV-vis spectroscopy. Solid-state structure of compound II was determined by single-crystal X-ray diffraction technique. Furthermore, quantum chemical calculations employing density functional theory (DFT/B3LYP) method with the 6–311++G(d, p) basis set were performed for the theoretical characterization of the molecular and spectroscopic features of the compounds. Using the TD-DFT method, electronic absorption spectra of the compounds have been predicted at same level. When the obtained results were compared with the experimental findings, it is seen that theoretical results support the experimental data and a good agreement exists between them.     

Atypical intensity distribution in the Raman spectrum of 9,10-anthraquinone

The structure, the frequencies of the normal vibrations, and the absolute intensities of the bands in the IR and Raman spectra of 9,10-anthraquinone and its four symmetrical isotopomers are calculated in terms of the DFT/B3LYP method with the 6-31G(d) basis set. The effective harmonic force field of 9,10-anthraquinone is found by the Pulay method. A technique for directly obtaining the effective force fields without using experimental data on the frequencies of fundamental vibrations is proposed. An atypical intensity distribution in the Raman spectrum of 9,10-anthraquinone between two totally symmetric A _g and two nontotally symmetric B _3g vibrations is found. A new interpretation of these four experimentally observed vibrational Raman bands is proposed.     

Thermal annealing effect on structural and optical properties of 2,9-Bis [2-(4-chlorophenyl)ethyl] anthrax [2,1,9-def:6,5,10-d′e′f′] diisoquinoline-1,3,8,10 (2H,9H) tetrone (Ch-diisoQ) thin films

Thin films of 2,9-Bis [2-(4-chlorophenyl)ethyl] anthrax [2,1,9-def:6,5,10-d′e′f′] diisoquinoline-1,3,8,10 (2H,9H) tetrone (Ch-diisoQ) were prepared by thermal evaporation technique. Structural properties of these (as-prepared and annealed at 373, 423, 473 and 523 K) films were determined by X-ray diffraction and scanning electron microscopy, which showed that the grain sizes increasing by the annealing effect. The transmittance and reflectance of all Ch-diisoQ thin films were measured in the range 200–2500 nm. Some optical constants such as optical band gap (E _g ), dispersion energy (E _d ), single oscillator energy (E _o ) and optical dielectric constant at a higher frequency (ε _∞ ) were calculated at different annealing temperatures. The optical band gap of the samples is decreased with the increase of annealing temperatures due to the increasing of the π-dislocation. Finally, the values of the optical susceptibility, χ⁽³⁾, were found to be annealing dependence.     

Effect of bias voltage polarity of a substrate on the texture,microstructure, and magnetic properties of Ni films prepared by magnetron sputtering

The influence of the bias voltage polarity U_s on microstructure, crystallographic texture and magnetic properties has been investigated for Ni films with a thickness of ≈15–420 nm, which are obtained via magnetron sputtering at a working gas pressure P corresponding to the collision-deficient flight mode of atoms of the sputtered target between the target and the substrate. The Ni(111)-textured films have been shown to form at U_s ≈–100 V, whose microstructure and magnetic parameters are almost unchanged with a thickness. In contrast, the Ni(200) films are formed at U_s ≈ +100 V, whose magnetic properties and micro-structure depend significantly on the thickness d that manifests in a critical thickness d* ≈ 150 nm, when the structure of the film becomes inhomogeneous in the thickness, the remagnetization loops are changed from rectangular to supercritical with the formation of the band domain structure.     

Bestimmung des Kompoundkern- und Stripping-Anteils der (d,p)- und (d,n)-Reaktionen an Zr94 und Zr96

An experiment has been accomplished which gives information on the reaction mechanism of the (Zr^94,96+d)-reactions. Total cross sections and excitation functions up to 11,8 MeV have been measured for the reactions Zr⁹⁴ (d, p), Zr⁹⁴ (d, n), Zr⁹⁶(d, p), Zr⁹⁶(d, n) and Zr⁹⁶(d, 2n) by the activation method. The results are compared with cross sections calculated according to the statistical theory of nuclear reactions. It is shown that the (d, p) -reactions proceed almost completely by the stripping-mechanism. The (d, n)- and (d, 2n)-excitation functions on the other hand are in good agreement with the predictions of the statistical theory and one can conclude that the compound nucleus mechanism is the dominating process.     

Ab initio calculations of B<Subscript>2</Subscript> type RHg (R = Ce,Pr, Eu and Gd) intermetallic compounds

Spin polarized ab initio calculations have been carried out to study the structural, electronic, elastic and thermal properties of RHg (R = Ce, Pr, Eu and Gd) intermetallic compounds in B₂ structure. The calculations have been performed by using both generalized gradient approximation (GGA) and local spin density approximation (LSDA). The calculated value of lattice constant (a ₀) for these compounds with GGA is in better agreement with the experimental data than those with LSDA. Bulk modulus (B), first-order pressure derivative of bulk modulus and magnetic moment (μ _B ) are also presented. The energy band structure and electron density of states show the occupancy of 4f states for light as well as heavy rare earth atom. The elastic constants are predicted from which all the related mechanical properties like Poisson’s ratio (σ), Young’s modulus (E), shear modulus (G _H ) and anisotropy factor (A) are calculated. The ductility or brittleness of these compounds is predicted from Pugh’s rule (B/G _H ) and Cauchy pressure (C ₁₂ ? C ₄₄). The Debye temperature (θ _D ) is estimated from the average sound velocity, which have not been calculated and measured yet.     

Investigation of the conditions of efficient I*<Subscript>2</Subscript> (342 nm) luminescence in a barrier discharge in a Kr-I<Subscript>2</Subscript> mixture

The energy and spectral characteristics of a barrier discharge in a mixture of iodine vapor with krypton have been investigated theoretically and experimentally. The emission spectrum consists of the single I*₂ molecular band D′ → A′ peaking at 342 nm, the iodine resonance line at 206.2 nm, and the group of bands corresponding to iodine emission. The highest intensity of the I*₂ (342 nm) band was obtained at a mixture pressure near 450 Torr. A mean output power and an efficiency of 550 mW and 1.6%, respectively, have been achieved. It is shown that, for the I₂ barrier-discharge excilamp, the homogeneous, rather than filamentary form of discharge glow is optimal from the viewpoint of the highest mean output power. The maximal calculated value of the emission efficiency for the 342-nm band was 5%. The main processes determining energy losses in plasma have been found, and ways to increase the efficiency of emission in the D′ → A′ band of the I*₂ molecule have been proposed.     

Optical properties of <Emphasis Type="Italic">R</Emphasis>Ni<Subscript>5</Subscript> intermetallic compounds (<Emphasis Type="Italic">R</Emphasis> = Y,La, Ce)

The paper reports on an ellipsometric study of the optical properties of RNi₅ (R = Y, La, Ce) paramagnetic intermetallic compounds. The dispersion measurements of the refractive index n and of the absorption coefficient k were conducted within a spectral interval 0.083–5.64 eV at room temperature. The behavior of optical interband conductivity with energy is analyzed. The results obtained are discussed in the frame of available information on the electronic band structure of these compounds. The plasma and relaxation frequencies of conduction electrons have been determined.     

Structure of the Room-Temperature 2.5 eV <Emphasis Type="Italic">α</Emphasis>-Quartz Single-Crystal Pulsed Cathodoluminescence Band

We study the room-temperature (RT) pulsed cathodoluminescence (PCL) spectrum of a high-purity synthetic α-quartz single crystal. The spectrum consists of two wide bands with intensity maxima at 415 and 490 nm (2.99 and 2.53 eV). The band at 490 nm (2.5 eV) is polarized in the XY crystal plane (perpendicular to the third-order symmetry axis) and possesses a structure with three peaks at 480±2, 487±2, and 493±2 nm (2.58±0.01, 2.55±0.01, and 2.52±0.01 eV). The intensities of the peaks at 480±2 and 493±2 nm increased with increase in the irradiation dose up to 45 kGy. Peaks are equidistant at the energetic scale. The energy separation between the peaks Δ = 0.03 ± 0.01 eV is equal in order of magnitude to energies of Li _x O _y molecular vibrations and to the energy of the optical phonon in α-quartz. We propose an explanation of the experimental data obtained. According to this explanation, the structure observed may be attributed to the amplitude modulation of the quartz 2.5 eV emission band by the crystalline electric fields on frequencies of optical phonons. The nonequilibrium phonons may arise during the electron-beam irradiation.     

Synthesis and optical properties of basic fuchsin dye-doped PMMA polymeric films for laser applications: wide scale absorption band

Basic fuchsin dye-doped poly(methyl methacrylate) polymeric films were sensitized with various dye concentrations ranging from 0.0833 to 1.667 wt% of basic fuchsin. Their structure, linear absorption, and optical limiting properties were examined. The films were prepared using a simple and fast casting technique dissolved in chloroform for both the dye and the polymer. Structural characterizations were achieved by XRD, and the films showed an amorphous hump supporting the noncrystalline structure of studied polymeric composites. Spectrophotometer measurements were used to estimate the spectral absorption measurements of the films such as transmittance, absorbance with the calculations of absorption index (k), and optical energy band gap (E _g ) in the wavelength region from 190 to 2500 nm. Results show that the optical constants change with increasing the dye doping concentrations. It has been found that optical energy gap (E _g ) appearing that, both direct and indirect optical transitions are conceivable for these films. Optical limiting properties of the films with various dye concentrations were studied using a continuous wave He–Ne laser operating at 632.8 nm. The results appeared that the sample has an obvious optical limiting effect. The designed BF/PMMA composites can be applicable in wide-scale applications.     

Visualization of a Berezinskii–Kosterlitz–Thouless Topological Phase Transition in a Josephson Medium: Detection of an Anomalous Temperature Dependence of the Magnetoresistance of YBa<Subscript>2</Subscript>Cu<Subscript>3</Subscript>O<Subscript>7–δ</Subscript> Granular High-Temperature Superconductors

The density of states of the valence band of a p-GaAs layer formed on an n-GaAs surface owing to the bombardment by 2500-eV Ar⁺ ions has been studied by photoelectron spectroscopy. A number of peaks have been detected in the spectrum of the edge of the valence band in the binding energy range E_V < 1.2eV. Their number and energy positions correspond to the quantum confinement levels calculated for a hole quantum well on the surface with the width about the ion penetration depth R_p = 3.6nm. Electronic transitions from these levels to the bottom of the conduction band have been revealed in the spectrum of characteristic energy losses of electrons reflected from the surface. Thus, it has been shown that the action of the argon ion beam on n-GaAs results in the formation of a quantum well on the surface.     

Energy band structure and X-ray spectra of phenakite Be<Subscript>2</Subscript>SiO<Subscript>4</Subscript>

The electronic structure of crystalline phenakite Be₂SiO₄ is investigated using x-ray emission spectroscopy (XES) (Be K _α XES, Si L _{2, 3} XES, O K _α XES) and x-ray absorption spectroscopy (XAS) (Be 1s XAS, Si 2p XAS, O 1s XAS). The energy band structure is calculated by the ab initio full-potential linearized augmented-plane-wave (FLAPW) method. The total and partial densities of states and the dispersion curves for the Be₂SiO₄ compound are presented. It is shown that the top of the valence band and the bottom of the conduction band of the Be₂SiO₄ compound are predominantly formed by the oxygen 2p states. According to the results obtained, the electron transition with the lowest energy supposedly can occur at the center of the Brillouin zone. The effective masses of electrons (0.5m _e ) and holes (3.0m _e ) for the Be₂SiO₄) compound are estimated.     

Messung von zwei β-γ-Richtungskorrelationen im Zerfall von J126

In the decay of J¹²⁶ twoβ-γ directional correlations have been measured. The 0.865MeVβ-0.386 MeVγ correlation shows a big anisotropy; the reduced coefficient ?/(p ²/W) has a mean value of 0.0419±0.0005 and is not quite energy independent. The 0.385 MeVβ-0.86 MeVγ correlation is isotropic within about 2%. Therefore the 0.386 MeV 2⁺ state and the 0.86 MeV 2⁺ state in Xe¹²⁶ may not be described by differences in collective properties only.     

New boron barrelenes and tubulenes

The structure of a new class of boron nanostructures—barrelenes and tubulenes—based on a boron atomic lattice constructed by the alternating B-atomic polygons with central atoms and without them has been proposed and their properties have been described. Ab initio density functional calculations have been performed for the energy and electronic structure of the fullerene-barrelene-nanotube series based on the lowest energy fullerene B₈₀. It has been shown that the energy and band gap of a barrelene are lower than the respective quantities of the corresponding fullerene and tend to the respective values for nanotubes in the infinite limit. It has been shown that there are isomers of nanotubes of the same type that are significantly different in symmetry and electronic properties: a semiconductor (C _5v symmetry) and a metal (D _5h symmetry).     

A Fluorescence Study of New Angular Polycyclic Blue Light-Emitting pyrazolo[3,4-<Emphasis Type="Italic">h</Emphasis>][1,6]naphthyridine and their Interaction with Bovine Serum Albumin (BSA)

The blue light-emitting pyrazolo[3,4-h][1,6]naphthyridines has been synthesized by Friedländer condensation of 4-amino-3-(4-phenyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde (o-aminoaldehyde) 1 with different cyclic ketones and 1,3-diketones. The synthesized angular polycyclic naphthyridine derivatives were studied for Semi-empirical, thermal, UV–vis and fluorescence spectroscopic properties on binding with bovin serum albumin (BSA). These fluorescence properties together with the neutral, hydrophobic nature of these compounds make these fluorophores good fluorescence probe for studying the micropolarity of proteins like BSA and in general the ligand-protein interactions. All of them displays bright absorption at 394 nm &; emission in visible region (491 nm). Quantum yields of all synthesized compounds were calculated.     

Ultraviolet-visible spectroscopic characterization of lanthanum beryllate crystals doped with Er,Nd, or Pr ions

Spectroscopic characterization of lanthanum beryllate La₂Be₂O₅ (BLO) single crystals doped with trivalent ions of Eu, Nd or Pr, was carried out in the ultraviolet-visible spectral range using synchrotron radiation spectroscopy in combination with conventional optical absorption and luminescence spectroscopy techniques. On the basis of the obtained data, the energy level diagram for these trivalent impurity ions in BLO host lattice was developed; the optical and electronic properties of the crystals were determined; the possibility of the 4f-4f, 4f-5d and charge transfer transitions was analyzed; spectroscopic properties of the lattice defects formed during the introduction of trivalent impurity ions in the BLO host lattice, were investigated. We found that the lattice defects are responsible for a wide-band photoluminescence (PL) in the energy region of 400–600 nm. The most efficient excitation of the defect photoluminescence in the energy gap of BLO occurs in broad PL excitation-bands at 270 and 240 nm. The PL intensity of defects depends on the type of impurity ion and increases in the sequence: Pr-Nd-Er.     

Determination of optical constants and nonlinear optical coefficients of Violet 1-doped polyvinyl alcohol thin film

The optical properties of Violet 1-doped polyvinyl alcohol (PVA) have been investigated using Wemble and Didomenico (WD) method. The optical constants such as refractive index n, the dispersion energy E _d, the oscillation energy E ₀, the lattice dielectric constant \(\varepsilon _{\infty } \), light frequency dielectric constant ε ₀ and the ratio of carrier concentration to the effective mass N/m* have been determined using reflection spectra in the wavelength range 300–900 nm. The single- beam Z-scan technique was used to determine the nonlinear optical properties of Violet 1:polyvinylalcohol (PVA) thin film. The experiments were performed using continuous wave (cw) laser with a wavelength of 635 nm. The calculated nonlinear refractive index of the film, n ₂ = ?2.79×10^?7 cm²/W and nonlinear absorption coefficient, β = 6.31×10^?3 cm /W. Optical limiting characteristics of the dye-doped polymer film was studied. The result reveals that Violet 1 can be a promising material for optical limiting applications.     

Heat capacity and thermodynamic properties of HoMnO<Subscript>3</Subscript> in the range of 364–1046 K

The temperature dependence of the molar heat capacity of HoMnO₃ has been measured by differential scanning calorimetry. The experimental data have been used to calculate the thermodynamic properties of the oxide compound (changes in the enthalpy H°(T)–H°(364 K), entropy S°(T)–S°(364 K), and reduced Gibbs energy Φ°(T)). The data on the heat capacity of HoMnO₃ have been generalized in the range of 40–1000 K.     

Electrical conductivity and thermopower in Co<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> Mn<Subscript>1 − <Emphasis Type="Italic">x</Emphasis></Subscript> S sulfides

This paper reports on the results of investigations into the structural, electrical, and thermoelectrical properties of sulfides Co _x Mn_{1 ? x} S (0 ≤ x ≤ 0.4) in the temperature range 80–950 K. It is established that the thermopower coefficient α decreases significantly with an increase in the cobalt concentration in the lattice of the α-MnS compound. The Co _x Mn_{1 ? x} S compounds with cobalt concentrations in the range 0 ≤ x ≤ 0.3 are semiconductors with hole conduction (α > 0), whereas the compound with x = 0.4 exhibits metallic conduction (α < 0). It is found that the band gap E _g of the compounds under investigation varies in the range from 1.46 eV for α-MnS (x = 0) to 0.26 eV for Co _x Mn_{1 ? x} S (x = 0.4).     

An optical study of vacuum evaporated amorphous Ge<Subscript>20</Subscript>Te<Subscript>80−<Emphasis Type="Italic">x</Emphasis></Subscript>Bi<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> thin films using transmission and reflection spectra

The present paper reports the effect of Bi addition on the optical behavior (optical band gap and refractive index) of Ge₂₀Te_80?x Bi _x (where x=0, 1.5, 2.5, 5.0) glassy alloys by analyzing the transmission and reflection spectra of their thin films in the 900–2400 nm range. Films are deposited on glass substrate using a thermal evaporation technique under vacuum. Various optical parameters viz. refractive index, extinction coefficient, absorption coefficient, optical band gap, etc. are determined and the effect of Bi incorporation on these parameters is studied. The refractive index has been found to increase with increasing Bi content over the entire spectral range and this behavior is due to the increased polarizability of the larger Bi atomic radius (1.46 Å) compared to Te atomic radius (1.36 Å). Dispersion energy, E _d , average energy gap, E ₀ and static refractive index, n ₀ is calculated using Wemple–DiDomenico model. Optical band gap is estimated using Tauc’s extrapolation and is found to decrease from 0.86 to 0.73 eV with the Bi addition. This behavior of the optical band gap is interpreted in terms of the electronegativity difference of the atoms involved and the cohesive energy of the system.