Estimation of anharmonic parameters, molecular radius, Mr and Beyer's non-linearity parameter, B/A in TBnA series

The thermodynamic parameters like Moelwyn-Hughes parameter (C₁), reduced molar volume (V^~), isochoric temperature coefficient of internal pressure (X), Huggin's parameter (F), Gruneisen parameter (Γ_p), isothermal microscopic Gruneisen parameter, Sharma parameter (S_o), fraction free volume (f) and (A^?) a dimensionless thermal parameter, etc and the Beyer's nonlinearity parameter (B/A) were deduced employing the thermal expansion coefficient derived from density data for the homologues series of compounds terephthalyidene-bis-p-n-alkyl anilines, TBnA with n = 5 to 10,12,14,16 and 18. Further, it is found that the variation of molecular radius, M_r increases with the increase of alkyl chain number, with a core radius of 4.78 Å and the increment for methylene unit is 0.086 Å . The results were discussed with the body of the data available.     

Enhancing sensitivity of quadrupolar nuclei in solid-state NMR with multiple rotor assisted population transfers

Rotor-assisted population transfer (RAPT) was developed as a method for enhancing MAS NMR sensitivity of quadrupolar nuclei by transferring polarization associated with satellite transitions to the central m=12-->-12 transition. After a single RAPT transfer, there still remains polarization in the satellite transitions that can be transferred to the central transition. This polarization is available without having to wait for the spin system to return to thermal equilibrium. We describe a new RAPT scheme that uses the remaining polarization of the satellites to obtain a further enhancement of the central transition by performing RAPT-enhanced experiments multiple times before waiting for re-equilibration of the spin system. For 27Al (I=5/2) in albite we obtain a multiple RAPT enhancement of 3.02, a 48% increase over single RAPT. For 93Nb (I=9/2) in NaNbO(3) we obtain a multiple RAPT enhancement of 5.76, an 89% increase over single RAPT. We also describe a data processing procedure for obtaining the maximum possible signal-to-noise ratio.     

Synthesis and Studies of Fluorescein Based Derivatives for their Optical Properties,Urease Inhibition and Molecular Docking

Herein, we design and synthesized new fluorescein based derivatives by insitu formation of fluorescein ester and further treated with corresponding hydrazide and amine to yield respective compounds i.e. FB1, FB2, FB3 and FB4. The spectral purity and characterization was done by using IR, NMR and Mass spectroscopies. The synthesized derivatives were examined for their photophysical properties by using variety of organic solvents and results were discussed in details. The structural diversity of synthesized compounds motivate us to evaluate these compounds for urease inhibition. The compound FB3 (IC₅₀?=?0.0456 μM) shows 100 fold more active against Jack bean urease than standard drug thiourea (IC₅₀?=?4.7455 μM). Other synthesized compounds showed potent activity. Free radical percentage scavenging assay further supported the capacity of compounds to urease inhibition. While, molecular docking simulations helps to examine the molecular interactions of active compounds FB1, FB2, FB3 and FB4 within the binding site of urease enzyme.     

Dispersion behavior of electromagnetic wave near the resonance in 1D magnetized ferrite photonic crystals

In the present article, we have analyzed the dispersion of electromagnetic wave in the one dimensional magnetized ferrite photonic crystals near the resonance in the permeability of the constituent materials for transverse magnetization in the transverse electric mode. The dispersion relation is obtained by transfer matrix method. It is observed that in the vicinity of resonant frequency, large numbers of oscillations occur in the normalized Bloch wave number. These oscillations in the Bloch wave number are strongly dependent on external magnetic fields, filling factor, and damping constant. The frequency regime of these oscillations is found to be shifted in higher frequency range with increase in the magnitude of the magnetic fields. With increase in the filling factor keeping length of periods fixed, number of oscillations is found to be increased. Near the resonance, effect of incident angle is negligible. It is demonstrated that these nearly equidistant oscillations occurring in the vicinity of resonance may be used for making filter in micro wave frequency range.     

Interpretation of thermoelectric power behaviour of Zinc nanowire composites: Phonon-scattering mechanism

We develop a theoretical model for quantitative analysis of temperature-dependent thermoelectric power (S) of Zn nanowires. In doing so, we first use the Mott expression to compute the electron diffusive thermoelectric power (S_c^diff.) using Fermi energy as electron-free parameter, S_c^diff. shows linear temperature dependence. Further, the S_c^diff. contribution is subtracted from the experimental data and the difference (S_experimental-S_c^dif) is characterized as phonon drag thermoelectric power (S_ph^drag) which is obtained within the relaxation time approximation where the thermoelectric power is limited by the scattering of phonons with impurities, grain boundaries, charge careers and phonons in the nanowires. The S_ph^drag shows anomalous temperature-dependent behaviour, which is an artifact of various operating scattering mechanisms. The observed anomalies are well accounted in terms of interaction among the phonons-impurity, phonon-grain boundaries, phonon-electron and the umklapp scattering. It is also shown that for phonons the scattering and transport cross-sections are proportional to ω⁴ in the Rayleigh regime where ω is the frequency of the phonons. Numerical analysis of thermoelectric power from the present model shows similar results as those revealed from experiments.     

Universal occurrence of the phase-flip bifurcation in time-delay coupled systems

Recently, the phase-flip bifurcation has been described as a fundamental transition in time-delay coupled, phase-synchronized nonlinear dynamical systems. The bifurcation is characterized by a change of the synchronized dynamics from being in-phase to antiphase, or vice versa; the phase-difference between the oscillators undergoes a jump of pi as a function of the coupling strength or the time delay. This phase-flip is accompanied by discontinuous changes in the frequency of the synchronized oscillators, and in the largest negative Lyapunov exponent or its derivative. Here we illustrate the phenomenology of the bifurcation for several classes of nonlinear oscillators, in the regimes of both periodic and chaotic dynamics. We present extensive numerical simulations and compute the oscillation frequencies and the Lyapunov spectra as a function of the coupling strength. In particular, our simulations provide clear evidence of the phase-flip bifurcation in excitable laser and Fitzhugh-Nagumo neuronal models, and in diffusively coupled predator-prey models with either limit cycle or chaotic dynamics. Our analysis demonstrates marked jumps of the time-delayed and instantaneous fluxes between the two interacting oscillators across the bifurcation; this has strong implications for the performance of the system as well as for practical applications. We further construct an electronic circuit consisting of two coupled Chua oscillators and provide the first formal experimental demonstration of the bifurcation. In totality, our study demonstrates that the phase-flip phenomenon is of broad relevance and importance for a wide range of physical and natural systems.     

Nanoscopic study of second-harmonic generation in organic crystals with collection-mode near-field scanning optical microscopy

Collection-mode near-field scanning optical microscopy (NSOM) is used to map nanoscopic second-harmonic generation (SHG) in N -(4-nitrophenyl)- (L) -prolinol crystals. A spatial resolution of 98 nm is achieved. Near-field polarization-dependent SHG measurement is performed, and a local effective SHG susceptibility of 224+/-18 pm/V is obtained.     

On certain correspondences among various coupled-cluster theories for closed-shell systems

In this paper certain correspondences have been shown among various formulations of coupled-cluster theories for many electron closed-shell systems. Specifically it is shown that (i) the energy functional using unitary ansatz of the form exp (T−T ⁺) is exactly sameorder by order inT with the size-consistent energy functional 〈ψ|H|ψ〉/〈ψ|ψ〉 recently obtained by us in coupled-cluster framework; (ii) in the framework of unitary ansatz of the form exp (T−T ⁺), both non-variational and variational approaches lead to identical equations upto any given order inT andT ⁺ inT∼T ₂ approximation; (iii) variational procedure using our size-consistent energy functional or using the functional obtained in the framework of unitary ansatz (as envisaged by Kutzelnigg) leads to energy in both cases, inT∼T ₂ approximation, for a total of quadratic powers inT andT ⁺, same as Cizek’s linearised coupled pair many electron theory energy; (iv) in case of practical calculation of the energy through the variational procedures using our size-consistent energy functional and the functional in unitary ansatz framework, there is a loss of upper bound.     

Differential incoherent scattering of 279.2 keV photons by Zr,Sn, Ta,Pb and U

Differential incoherent scattering cross-section ratios of 279.2 keV photons by zirconium, tin, tantalum, lead and uranium elements are experimentally determined by comparing the peak areas under the degraded photon energy with that of an equivalent aluminium foil employing a high resolution 35 c.c. coaxial Ge(Li) detector. Studies have been made in single configuration in an angular range of 20° to 115°. The results are compared with theoretical values obtained from the non-relativistichfs model of Hubbell and co-workers. The cross-section ratios decrease as the atomic number increases for a given scattering angle.