199Hg and63,65Cu NMR studies of mercury based high-T c superconductors

Hg-oxide ceramic high temperature superconductors were studied by¹⁹⁹Hg and^63,65Cu NMR spectroscopy. Room temperature spectra, spin-spin and spin-lattice relaxation times of samples with different superconducting transition temperatures are presented. A spin-lattice relaxation time ofT ₁=35 msec and a spin-spin relaxation time ofT ₂=1.6 msec were found for the¹⁹⁹Hg NMR. All samples exhibit similar characteristic powder spectra caused by an axially symmetric¹⁹⁹Hg spin interaction. The isotropic value and the anisotropy of the tensor relative to solid HgCl₂ as a standard substance is estimated. Furthermore, results of^63,65Cu NMR measurements at a temperature of 4.2 K which exhibit a typical powder line shape (forI=3/2) are presented.     

Modeling Thin Film Multilayer Broad-Band-Pass Filters in Visible Spectrum

Multilayer thin-film structures have been used to model and analyze the performance of broad-band-pass interference optical filters in visible spectrum. Starting from nine-layer configuration comprising quarter-wave layers, the number of layers is increased to make the pass band smooth with steep slopes and square band-pass characteristics. The layer materials are also varied to improve the performance of the filters. Further, matching layers are also introduced with incident medium and the substrate to reduce the magnitude of ripples in the pass band. Shift in the peak wavelength is also investigated as a function of angle of incidence.     

Resonances in A=6 Nuclei: Use of Supersymmetric Quantum Mechanics

We propose a novel theoretical technique for the calculation of resonances at low excitation energies in weakly bound systems. Starting from an effective potential, supersymmetric quantum mechanics can be successfully used to generate families of isospectral potentials having desirable and adjustable properties. For resonance states, for which there is no bound ground state of the same spin-parity, one can construct an isospectral potential with a bound state in the continuum (BIC). The potential looks quite different but is strictly isospectral with the original one. The quasi-bound state in the original shallow potential will be effectively trapped in the deep well of the isospectral family facilitating an easier and more accurate calculation of the resonance energy. Application to ⁶He, ⁶Be, and ⁶Li systems yields quite accurate results. The beauty of our technique: We get both the bound ground state and the resonances by a single technique and using the same potential.     

Controlled radical polymerization of 2‐hydroxyethyl methacrylate initiated by photofunctional 2‐(N,N‐diethyldithiocarbamyl)isobutyric acid

We demonstrated that density functional theory calculations provide a reliable and quantitative prediction of the trends in C? S bond dissociation energies using several model compounds as photoinitiator. On the basis of this information, we designed a possible photofunctional initiator for the polymerization of hydrophilic vinyl monomers. Photopolymerization of 2‐hydroxyethyl methacrylate (HEMA) hydrophilic monomer was carried out in ethanol initiated by 2‐(N,N‐diethyldithiocarbamyl)isobutyric acid (DTCA) under UV irradiation. We performed the first‐order time‐conversion plots in this polymerization system, and the straight line in the semilogarithmic coordinates indicated first order in monomer. The molecular weight of the poly(2‐hydroxyethyl methacrylate) (PHEMA) increased with increasing conversion. The molecular weight distribution (M_w/M_n) of the PHEMA was about 1.5. Methyl methacrylate (MMA) could also be polymerized in a living fashion with such a PHEMA precursor as a macroinitiator because PHEMA exhibited a dithiocarbamate (DC) group at its terminal end. This system could be applied to the architecture of amphiphilic block copolymers. It was concluded that these polymerization systems proceeded with controlled radical mechanism. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 76–82, 2004     

Essential oil of buds of Betula pendula of Yakutia

Chemistry of Natural Compounds - The quantitative amounts of the essential oil of the European white birch of the Yakut population in the annual cycle and its component composition have been...     

A one-parameter formula for estimating the Λ well depth

A one parameter, semi-empirical formula for Λ-binding energy of heavy hypernuclei in the inverse powers of core mass number (A _c) has been developed in the framework of the folding model. Unlike similar calculations reported by other authors (Deloff 1971; Daskaloyanniset al 1985), we are able to take into account the effect arising from the difference in the number of protons and neutrons of the core nuclei having same mass number. The radius and diffuseness are parametrized using the experimentally known charge density data of a fairly large number of medium and heavy nuclei. The well depth parameter (i.e. Λ-binding energy in infinite nuclear matter) in the formula is obtained from a fit to theB _Λ data of _Λ ²⁸ Si, _Λ ⁴⁰ Ca, _Λ ⁵¹ V and _Λ ³⁹ Y. Using the original Λ-nucleus potential, theB _Λ of ground and the experimentally known excited states of these hypernuclei have also been calculated by solving numerically the two-body Schrödinger equation. The agreement with the experimental data is satisfactory.     

Antimicrobial indole alkaloids with adductive C9 aromatic unit from Gelsemium elegans

Gelselegandines A-C (1–3), three unprecedented gelsedines incorporating additional C₉ aromatic unit as side chain, were isolated from Gelsemium elegans. Their structures were elucidated by means of spectroscopic techniques and electronic circular dichroism (ECD) calculation. Additionally, gelselegandines A–C showed moderate antimicrobial activities against four bacterial strains and two fungi.     

Advancements in biocatalysis: From computational to metabolic engineering

Through several waves of technological research and un-matched innovation strategies, bio-catalysis has been widely used at the industrial level. Because of the value of enzymes, methods for producing value-added compounds and industrially-relevant fine chemicals through biological methods have been developed. A broad spectrum of numerous biochemical pathways is catalyzed by enzymes, including enzymes that have not been identified. However, low catalytic efficacy, low stability, inhibition by non-cognate substrates, and intolerance to the harsh reaction conditions required for some chemical processes are considered as major limitations in applied bio-catalysis. Thus, the development of green catalysts with multi-catalytic features along with higher efficacy and induced stability are important for bio-catalysis. Implementation of computational science with metabolic engineering, synthetic biology, and machine learning routes offers novel alternatives for engineering novel catalysts. Here, we describe the role of synthetic biology and metabolic engineering in catalysis. Machine learning algorithms for catalysis and the choice of an algorithm for predicting protein-ligand interactions are discussed. The importance of molecular docking in predicting binding and catalytic functions is reviewed. Finally, we describe future challenges and perspectives.