Sixth algebraic order trigonometrically fitted predictor–corrector methods for the numerical solution of the radial Schrödinger equation

Our new trigonometrically fitted predictor–corrector (P–C) schemes presented here are based on the well known Adams–Bashforth–Moulton methods: the predictor is based on the fifth order Adams–Bashforth scheme and the corrector on the sixth order Adams–Moulton scheme. We tested the efficiency of our newly developed schemes against well known methods, with excellent results. The numerical experiments showed that at least one of our schemes is noticeably more efficient compared to other methods, some of which are specially designed for this type of problem. It is also worth mentioning that this is the first time that sixth algebraic order trigonometrically fitted Adams–Bashforth–Moulton P–C schemes are used to efficiently solve the radial Schrödinger equation.Active Member of the European Academy of Sciences and Arts     

Synthesis and Stereochemistry of New Bis(1,3-Oxathian-2-yl) Derivatives: Epimerisation and Chair–Twist Equilibria

The synthesis and stereochemistry of some new bis(1,3-oxathian-2-yl) derivatives are reported. The conformational behavior of these compounds and the orientation of their substituents are deduced from the NMR spectra, from the X-ray crystal structures of two compounds and from the ab-initio level calculations. The epimerization of diastereoisomers and the chair ⇌ 22,5-twist equilibria were studied by variable temperature NMR.     

<Emphasis Type="Italic">Ab initio</Emphasis> study of small coinage metal telluride clusters Au<Subscript>n</Subscript>Te<Subscript>m</Subscript> (<Emphasis Type="Italic">n,m</Emphasis> = 1, 2)

The geometries of the most stable isomers of gold telluride systems AuTe, Au₂Te, and AuTe₂ are determined using the MP2 method. The aspect of gold—telluride interaction, the electron correlation, and relativistic effects on geometry and stability are investigated at the MP2 and CCSD(T) theoretical levels. The results show that the electron correlation and relativistic effects are responsible not only for gold—gold attraction but also for additional gold—telluride interaction. The gold—telluride interaction is strong enough to modify the known pattern of bare gold clusters. Both effects are essential for determining the geometry and relative stability of this type of systems.     

Influence of post-annealing temperature on properties of ZnO:Li thin films

Li-doped ZnO thin films were prepared on glass substrates by DC reactive magnetron sputtering. The influence of post-annealing temperature on the electrical, structural, and optical properties of the films was investigated. A conversion from p-type conduction to n-type in a range of temperature was confirmed by Hall measurement. The optimal p-type conduction is achieved at the annealing temperature of 500 °C with a resistivity of 57 Ω cm, carrier concentration of 1.07 × 10¹⁷ cm⁻³ and Hall mobility of 1.03 cm² V⁻¹ s⁻¹. From the temperature-dependent PL analysis, the energy level of Li_Zn acceptor was determined to be 140 meV above the valence band.     

Characterization of CNS disorders and evaluation of therapy using structural and functional MRI

Modern drug development requires technologies that allow rapid translation from the preclinical to the clinical stage. It is obvious that non-invasive imaging modalities such as magnetic resonance imaging (MRI) will play a central role in this regard. This article reviews the use of structural and functional MRI readouts for characterization of central nervous system (CNS) disorders and evaluation of the efficacy of potential CNS drugs. Examples comprise dementia of Alzheimer's type, cerebral ischemia, and neuroinflammation covering both clinical and preclinical aspects. In these examples MRI has been used to obtain relevant structural information on brain atrophy, on the location and extent of ischemic brain areas, and on the number and distribution of demyelinated plaques. These structural data are complemented by readouts assessing the functional consequences associated with the pathomorphological changes. In the last decade, MRI has evolved into a standard tool for the development of CNS drugs. With regard to target-specific/molecular imaging applications MRI is limited by its inherently low sensitivity; complementary imaging modalities utilizing optical and radionuclear reporter systems will thus be required.     

Electrochemical and spectral studies on the reductive nitrosylation of water-soluble iron porphyrin

The reaction of iron(III) (meso-tetrakis(N-methylpyridinium-4-yl)porphyrin (Fe(III)TMPyP) with nitric oxide (NO) was studied by electronic absorption spectroscopy, ESR, and electrochemical and spectroelectrochemical techniques in aqueous solutions with pH from 2.2 to 12.0. Fe(III)TMPyP has been found to undergo a reductive nitrosylation in all pHs, and the product of nitric oxide binding to the porphyrin has been determined as iron(II) porphyrin nitrosyl complex ([Fe(II)(NO)TMPyP]). The rate of the reductive nitrosylation exhibits a tendency to get faster with increase in pH. An intermediate species was observed around neutral pH by spectroelectrochemical technique and was proposed to be the iron(II) nitrosyl complex of the mu-oxo dimeric form of FeTMPyP, which is known to be a predominant in neutral solutions.     

Development of a high-performance liquid chromatographic system with enzyme reactors for the determination of N-acetyl branched-chain amino acids

Immobilized enzymes were used as column reactors in a high-performance liquid chromatographic system for the specific detection of N-acetyl branched-chain amino acids (AcBCAs) such as N- acetyl- l -valine (AcVal), N- acetyl- l -leucine (AcLeu) and N- acetyl- l -isoleucine (AcIle). Aminoacylase and leucine dehydrogenase were immobilized onto poly(vinyl alcohol) beads. The AcBCAs were separated as three peaks on a Capcell C(1) SG120 column with 0.03M phosphate buffer (pH 8.0). Aminoacylase was capable of hydrolysing the AcBCAs to amino acids, which react with beta-nicotinamide adenine dinucleotide (NAD(+)) in the presence of leucine dehydrogenase. The reduced nicotinamide adenine dinucleotide (NADH) produced was monitored fluorimetrically. The calibration graphs were linear from 4 to 200muM for AcVal and AcLeu, and from 5 to 300muM for AcIle; detection limits for AcVal, AcLeu and AcIle were 2, 2 and 3muM, respectively. The immobilized aminoacylase reactor should be renewed every 5 days owing to a poor stability of aminoacylase.     

Mitogenic activity of Tulipa gesneriana lectins on mouse and human lymphocytes.

Tulipa gesneriana lectin-erythrocyte (TGL-E) which agglutinates mouse erythrocytes showed a potent mitogenic activity on mouse spleen cells and human peripheral blood lymphocytes, however, TGL-E had only slight mitogenic activity on mouse thymus cells. Its subunit alpha with a molecular weight (MW) of about 26,000 showed a potent mitogenic activity as did that of native lectin, but subunit beta with a MW of about 14,000 showed no activity, indicating that the mitogenic activity of TGL-E originates from subunit alpha. TGL-E stimulated T cell enriched spleen cells which passed through a nylon column, but not spleen cells from a nude mouse or spleen cells treated with anti-Thy 1.2 antibody and complement. Thus, TGL-E stimulates only mouse T cells but not B cells. The other lectin in tulip bulbs, Tulipa gesneriana lectin-yeast showed no mitogenic activity on mouse spleen, thymus cells or human paripheral blood lymphocytes.     

Oxidation products of 2-arylphenanthro-[9,10-d]imidazoles—II : Structure and photochromism of oxidation products of 2-(4-methoxyphenyl)-phenanthro-[9,10-d]imidazole

By ferricyanide oxidation of 2-(4-methoxyphenyl)phenanthro[9,10-d]imidazole, three new photochromic compounds were obtained. These were 4-ethoxy-4H-, 4-methoxy-4H- and 2-methoxy-2H-phenanthro[9,10-d]imidazoles. These compounds gave the 2-(4-methoxyphenyl)-phenanthro[9,10-d]imidazolyl radical and acetaldehyde or formaldehyde by light irradiation. The imidazolyl radical dimerized gradually in the dark and the dimer dissociated to the imidazolyl radical on heating.