FT‐Raman and FT‐IR spectral and quantum chemical studies on some flavonoid derivatives: Baicalein and Naringenin

In this study, the experimental and theoretical results on the molecular structures of some flavonoid derivatives (Baicalein and Naringenin) are presented. The FT‐IR and FT‐Raman spectra of the compounds have been recorded together for the first time between 4000–400 cm⁻¹ and 3500–5 cm⁻¹ regions, respectively. The molecular geometry and vibrational wavenumbers of the compounds have been also calculated in their ground states by using ab initio HF and DFT/B3LYP functional with 6‐31G(d,p) basis set used in calculations. The calculations were utilized to the C₁ symmetries of the molecules. All calculations were performed with Gaussian 98 software. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Scale factors have been used in order to compare how the calculated and experimental data are in agreement. Theoretical infrared intensities were also reported. Copyright © 2008 John Wiley & Sons, Ltd.     

Theoretical and experimental study on metal(II) halide complexes of 1,3-bis(4-pyridyl)propane

We report the results of detailed experimental and theoretical studies on the molecular structure and vibrational spectra of metal(II) halide complexes of 1,3-bis(4-pyridyl)propane [M(N₂C₁₃H₁₄)X₂, where M represents Zn or Hg, and X represents Cl, Br, or I]. The FT–infrared spectra (FT-IR) and FT-Raman spectra of the metal complexes of the 1,3-bis(4-pyridyl)propane molecule in the powder form were recorded between the 400–4000 and 5–3500 cm^?1 regions, respectively. The molecular geometry and vibrational frequencies of the metal complexes of 1,3-bis(4-pyridyl)propane in the ground state were calculated using density functional theory (B3LYP functional) with LANL2DZ and SDD as basis sets. The total energy distributions (TED) among the symmetry coordinates of the normal modes were computed for the low-energy structure of the molecules. Complete vibrational assignments based on the calculated TED values are given.     

Effects of various competing ligands on the kinetics of trace metal complexes of Laurentian Fulvic Acid in model solutions and natural waters

The objective of this work was to study the effects of the following Ligands: Chelex-100, Dowex MAC-3 and Dowex 50WX-8 using Competing Ligand Exchange Method. This objective was achieved by investigating complex dissociation kinetics of trace metals: Co(II), Ni(II), Cu(II), Zn(II), Cd(II), Mn(II) and Pb(II) of a well-characterized Laurentian Fulvic Acid (LFA) in model solutions and in a natural waters of Lake Heva (Québec, Canada). The effects of variation in the competing ligands (including their quantities) on the complex dissociation kinetics were quantitatively characterized by their first-order dissociation rate coefficients. The kinetic lability of the metal complexes varied with the metal-to-LFA ratio, as expected from the theory of metal complexes of the chemically and physically heterogeneous complexants, LFA. The general trend in the metal-binding by the above competing ligands was: Dowex 50WX-8 > Chelex-100 > Dowex MAC-3. However, no difference was found between the Dowex 50WX-8 and Chelex-100 for Cd(II), Zn(II), and Co(II). The results revealed the importance of the quantity of Chelex-100 as a competing ligand in the metal(II)-LFA complexation, on the dissociation kinetics of these complexes in model solutions. By developing Competing Ligand Exchange Method as an analytical technique, for studying the relative affinities of the above competing ligands for metals complexation in natural waters this work has made a substantial contribution to analytical chemistry.     

Effect of Ar+, He+, and S+ Irradiation on n-InP Single Crystal

The irradiation effects of Ar⁺, He⁺, and S⁺ with energy from 10 eV to 180 eV on n-InP(100) surface are analyzed by X-ray photoelectron spectroscopy and low energy electron diffraction. After irradiation on the n-InP surface, damage on the surface, displacement of the Fermilevel and formation of sulfur species on S⁺ exposed surface are found and studied. Successive annealing is done to suppress the surface states introduced by S⁺ exposure. However, it is unsuccessful in removing the damage caused by noble ions. Besides, S⁺ ions can efficiently repair the Ar⁺ damaged surface, and finally form a fine 2×2 InP surface.     

Effect of Nonlinear Convection on Stratified Flow of Third Grade Fluid with Revised Fourier-Fick Relations

Here thermal dependence conductivity and nonlinear convection features in third-grade liquid flow bounded by moving surface having varying thickness are formulated. Stagnation point flow is considered. Revised FourierFick relations and double stratification phenomena are utilized for modeling energy and concentration expressions. Mathematical model of considered physical problem is achieved by implementing the idea of boundary layer theory. The acquired partial differential system is transformed into ordinary ones by employing relevant variables. The homotopic scheme yield convergent solutions of governing nonlinear expressions. Graphs are constructed for distinct values of physical constraints to elaborate the heat/mass transportation mechanisms.     

Interference of Nonstandard Interactions with Standard Model in $${B^0} \to {\pi ^0}\bar vv$$, $$B_c^ - \to {D^ - }\bar vv$$Bc−→D−v¯v and $$\bar B_s^0 \to {K^0}\bar vv$$B¯s0→K0v¯v Decays

We study the contributions of nonstandard neutrino interactions (NSI) to the rare decays of pseudoscalar mesons involving neutrinos in the final state \({B^0} \to {\pi ^0}\bar vv\), \(B_c^ - \to {D^ - }\bar vv\) and \(\bar B_s^0 \to {\bar K^0}\bar vv\), It is pointed that dominant contribution comes from the interference between standard model and nonstandard interaction We predict limits on NSIs free parameter ε ^uL _ττ and compare them with experimental data. We further compare our results with perturbative QCD (pQCD) and QCD results for these reactions.     

Polyphenol Rich Ajuga bracteosa Transgenic Regenerants Display Better Pharmacological Potential

Ajuga bracteosa Wall. ex Benth. is an endangered medicinal herb traditionally used against different ailments. The present study aimed to create new insight into the fundamental mechanisms of genetic transformation and the biological activities of this plant. We transformed the A. bracteosa plant with rol genes of Agrobacterium rhizogenes and raised the regenerants from the hairy roots. These transgenic regenerants were screened for in vitro antioxidant activities, a range of in vivo assays, elemental analysis, polyphenol content, and different phytochemicals found through HPLC. Among 18 polyphenolic standards, kaempferol was most abundant in all transgenic lines. Furthermore, transgenic line 3 (ABRL3) showed maximum phenolics and flavonoids content among all tested plant extracts. ABRL3 also demonstrated the highest total antioxidant capacity (8.16 ± 1 μg AAE/mg), total reducing power, (6.60 ± 1.17 μg AAE/mg), DPPH activity (IC50 = 59.5 ± 0.8 μg/mL), hydroxyl ion scavenging (IC50 = 122.5 ± 0.90 μg/mL), and iron-chelating power (IC50 = 154.8 ± 2 μg/mL). Moreover, transformed plant extracts produced significant analgesic, anti-inflammatory, anticoagulant, and antidepressant activities in BALB/c mice models. In conclusion, transgenic regenerants of A. bracteosa pose better antioxidant and pharmacological properties under the effect of rol genes as compared to wild-type plants.     

Modulating opto-electronic and magnetic responses of Mo- and Zn-adsorbed LiNbO3 (1 1 1) surface for advanced energy harvesting applications: A comprehensive study

This study aimed to comprehensively investigate the optoelectronic and magnetic properties of Mo, Zn/LiNbO₃ (1 1 1) material. The primary objectives were to understand the potential for manipulating the material's magnetism and to elucidate the origin of spin-polarized states and magnetic moments, particularly with respect to the unpaired d orbitals of Nb, Mo, and Zn atoms. To achieve these objectives, we employed the Pardew–Burke–Ernzerhof (PBE) method within the Generalized Gradient Approximation (GGA + U) framework. This computational approach allowed us to examine the optoelectronic and magnetic characteristics of the material in detail. Our research yielded several key findings that enhance our understanding of Mo, Zn/LiNbO₃ (1 1 1) material. We observed a modest improvement in the material's absorption capacity within the visible spectrum, accompanied by a discernible red-shift. Notably, our study involved the calculation of the dielectric function and refractive constant of the material, revealing a strong correlation between absorption trends and the dielectric constant. Furthermore, our investigation uncovered that Mo, Zn/LiNbO₃ (1 1 1) exhibits distinct conduction and valence bands, with p and d orbitals predominantly contributing to each, respectively. The energy gap of the material falls within a range of 0.30–1.04 eV. A particularly significant finding was the narrower band gap of Mo, Zn/LiNbO₃ (1 1 1) material, which can be attributed to the superposition of Mo-d and Zn-p orbit energy levels with O-p orbit energy levels, ultimately forming a covalent bond. Importantly, our research demonstrated the material's heightened optical absorption within the visible spectrum, suggesting its suitability for various photonic and optoelectronic applications. Additionally, we calculated a wide range of optical characteristics, including the dielectric function, absorption coefficient, energy loss, reflectivity, refractive index, extinction coefficient, and optical conductivity, providing a comprehensive assessment of the material's optical properties.     

Formation of solitons and shocks in toroidal ion temperature gradient mode in the presence of non-Maxwellian electrons

Linear and nonlinear phenomena are investigated in toroidal ion temperature gradient (TITG)-driven pure drift mode. The model includes inhomogeneity in background magnetic field, ion temperature, and density. Finite Larmor radius effect is incorporated to understand the effect of low-frequency wave on ion dynamics. Electrons are assumed to follow nonthermal distribution, that is, kappa and Cairns distributions. Dispersion relation is obtained to analyse the linear behaviour of the TITG mode in the presence of non-Maxwellian electron distribution. In the nonlinear regime, exact solutions (soliton and shocks) are obtained (in dispersive and dissipative medium respectively) by using functional variable method to solve the nonlinear partial differential equation obtained for the system under consideration. Graphical illustrations are used to exhibit the characteristics of linear and nonlinear structures and their dependence on different physical parameters. It is observed that for TITG-driven pure drift mode, rarefactive solitons are formed for both thermal and nonthermal electron distributions. It is also observed that variation of electrons from standard thermal distribution affects the propagation characteristics of linear and nonlinear structures in TITG-driven modes. Results of our investigations will be helpful to understand the low-frequency waves in inhomogeneous plasmas in the presence of nonthermal electron distributions which are frequently observed by satellite missions and are also observed in laboratory plasmas.     

An efficient synthesis of substituted bis(indolyl)methanes using sodium bromate and sodium hydrogen sulfite in water

Treatment of indole with substituted aldehyde in the presence of equimolar amount of sodium bromate and sodium hydrogen sulfite mixture in water yielded corresponding substituted bis(indolyl)methanes in good yields. This provides a facile and environmentally friendly method towards the synthesis of an important class of organic compounds.