Projected shell model study of yrast bands in even-even 100–118Pd isotopes

The projected shell model (PSM) study of ^100?C118Pd nuclei is carried out. The reliability of the ground-state wave functions is checked by reproducing yrast spectra and electromagnetic properties. The results of calculations indicate that the observed deformation systematics in ^100?C118Pd isotopes depends on the increase of occupation probability of (1h _{11/2 ??} ) orbit and the deformation producing tendency of n-p interaction operating between Spin Orbit Partner (SOP) orbits (d _5/2)_???(d _3/2) _?? and (g _9/2)_???(g _7/2) _?? . Beside this, the results on band diagrams show that the yrast spectra in Pd isotopes do not arise from a single intrinsic state only but also from multi-quasiparticle states.     

Structural,electronic, and reactivity parameters of some triorganotin(IV) carboxylates: a DFT analysis

The present work explores the probable parameters responsible for the potent anticancer activity of tin-based organometallic compounds. The characteristic structural, electronic, and reactivity features of some recently synthesized triorganotin(IV) carboxylates are identified by employing the density functional theory (DFT). The influence of solvent on these parameters is analyzed. In general, the stability of the complex is found to be governed by the donor ligand, alkyl/aryl group at the tin center, and the dielectric of the medium. Gallic acid, best known for its antioxidant and apoptosis inducing ability, forms the most stable complexes with tetrahedral geometry. The NBO analysis, frontier orbitals, and various reactivity indices of the complexes are discussed in detail. The most reactive sites on the organotin complexes are also predicted.     

Simultaneous estimation of genistein and daidzein in Pueraria tuberosa (Willd.) DC by validated high-performance thin-layer chromatography (HPTLC) densitometry method

The present study was performed to estimate the concentration of genistein and daidzein in ethanol extract of tubers of Pueraria tuberosa (Indian kudzu or Vidarikanda) and its various fractions (n-hexane, ethyl acetate, n-butanol, and aqueous) by high-performance thin-layer chromatography (HPTLC). The separation of bioactive compounds was performed using mobile phase, toluene:ethyl acetate:acetone:formic acid (20.0:4.0:2.0:1.0) and detected at wavelength 269?nm. The method was validated for linearity, accuracy, precision, limit of detection (LOD), limit of quantification (LOQ), etc. by International Conference on Harmonization guidelines. The calibration range was found to be 100–600?ng/band for both the bioactive compounds. Daidzein was separated with an R_f value of 0.39?±?0.02 and genistein with an R_f value of 0.54?±?0.02. Average recovery was 99.96 and 99.90% for genistein and daidzein, respectively. The LOD and LOQ were 14.786 and 44.805?ng, respectively, for genistein, and 9.607 and 29.114?ng, respectively, for daidzein. Both the phytoconstituents were found in ethanol extract and its ethyl acetate fraction only. The developed HPTLC method was simple, precise, robust, specific, rapid, and cost effective and could be used for quality control analysis and quantification of genistein and daidzein in different herbal formulations containing the plant species.     

Surface Functionalization of Sisal Fibers Using Peroxide Treatment Followed by Grafting of Poly(ethyl acrylate) and Copolymers

Grafting of poly(ethyl acrylate) and its copolymers was carried out on peroxide-treated sisal fibers. Effect of reaction conditions on graft parameters like rate of graft copolymerization and % grafting were studied. The kinetics of graft copolymerization of ethyl acrylate onto peroxide-treated sisal fibers was studied, and the rate expression for the graft copolymerization was found to be R_g = k[EA]^1.74[FAS]^0.51. Grafting of poly(EA) and copolymers onto peroxide-treated sisal fibers was confirmed by FT-IR spectroscopy, scanning electron microscopy (SEM), and X-ray diffraction studies. Thermal stability and percentage crystallinity of sisal fibers were enhanced with peroxide treatment and graft copolymerization.     

Predicting the redox properties of uranyl complexes using electronic structure calculations

A plethora of chemical reactions is redox driven processes. The conversion of toxic and highly soluble U(VI) complexes to nontoxic and insoluble U(IV) form are carried out through proton coupled electron transfer by iron containing cytochromes and mineral surfaces such as machinawite. This redox process takes place through the formation of U(V) species which is unstable and immediately undergo the disproportionation reaction. Thus, theoretical methods are extremely useful to understand the reduction process of U(VI) to U(V) species. We here have carried out the structures and reduction properties of several U(VI) to U(V) complexes using a variety of electronic structure methods. Due to the lack of experimental ionization energies for uranyl (UO₂(V)‐UO₂(VI)) couple, we have benchmarked the current and popularly used density functionals and cost effective ab initio methods against the experimental electron detachment energies of [UO₂F₄]^1‐/2‐ and [UO₂Cl₄]^1‐/2‐. We find that electron detachment energy of U(VI) predicted by RI‐MP2 level on the BP86 geometries correlate nicely with the experimental and CCSD(T) data. Based on our benchmark studies, we have predicted the structures and electron detachment energies of U(V) to U(VI) species for a series of uranium complexes at the RI‐MP2//BP86 level which are experimentally inaccessible till date. We find that the redox active molecular orbital is ligand centered for the oxidation of U(VI) species, where it is metal centered (primarily f‐orbital) for the oxidation of U(V) species. Finally, we have also calculated the detachment energies of a known uranyl [UO₂]¹⁺ complex whose X‐ray crystal structures of both oxidation states are available. The large bulky nature of the ligand stabilizing the uncommon U(V) species which cannot be routinely studied by present day CCSD(T) methods as the system size are more than 20–30 atoms. The success of our efficient computational strategy can be experimentally verified in the near future for the complex as the structures are stable in gas phase which can undergo oxidation.     

Microscopic study of low-lying yrast spectra and deformation systematics in neutron-rich <Superscript>98–106</Superscript>Sr isotopes

Variation-after-projection (VAP) calculations in conjunction with Hartree-Bogoliubov (HB) ansatz have been carried out for A = 98–106 strontium isotopes. In this framework, the yrast spectra with J ^Π ≥ 10⁺, B(E2) transition probabilities, quadrupole deformation parameter and occupation numbers for various shell model orbits have been obtained. The results of the calculation for yrast spectra give an indication that it is important to include the hexadecapole-hexadecapole component of the two-body interaction for obtaining various nuclear structure quantities in Sr isotopes. Besides this, it is also found that the simultaneous polarization of p _3/2 and f _5/2 proton subshells is a significant factor in making a sizeable contribution to the deformation in neutron-rich Sr isotopes.     

Assembling wormlike micelles in tubular nanopores by tuning surfactant-wall interactions

Threadlike molecular assemblies are excluded from narrow pores unless attractive interactions with the confining pore walls compensate for the loss of configurational entropy. Here we show that wormlike surfactant micelles can be assembled in the 8 nm tubular nanopores of SBA-15 silica by adjusting the surfactant-pore-wall interactions. The modulation of the interactions was achieved by coadsorption of a surface modifier that also provides control over the partitioning of wormlike aggregates between the bulk solution and the pore space. We anticipate that the concept of tuning the interactions with the pore wall will be applicable to a wide variety of self-assembling molecules and pores.