Nature of π-Electronic Transitions in UV Spectra of Deoxyvasicinone and Its Derivatives

The principal types of electronic transitions in absorption spectra of deoxyvasicinone and its 6-amino- and 6-nitro-derivatives were determined by analyzing the electron-density distributions in excited states calculated using ZINDO/S.     

Towards molecular-scale electronics and biomolecular self-assembly

This paper provides an overview of recent research developments in the field of nanoelectronics with organic materials such as carbon nanotubes and DNA-templated nanowires. Carbon nanotubes and gold electrodes are chemically functionalized in order to contact carbon nanotubes by self-assembly. The transport properties of these nanotubes are dominated by charging effects and display clear Coulomb blockade behaviour. A different approach towards nanoscale electronics is based on the molecular recognition properties of biomolecules such as DNA. As an example, DNA is stretched between electrodes using a molecular combing technique. A two-step metallization procedure leads to the formation of highly conductive gold nanowires.     

Structure of solid monolayers and multilayers of n -hexane on graphite

We present all-atom molecular dynamics simulations ofn-hexane on the basal plane of graphite at monolayer and multilayer coverages. In keeping with experimental data, we find the presence of ordered adsorbed layers both at single monolayer coverage and when the adsorbed layer coexists with excess liquid adsorbate. Using a simulation method that does not impose any particular periodicity on the adsorbed layer, we quantitatively compare our results to the results of neutron diffraction experiments and find a structural transition from a uniaxially incommensurate lattice to a fully commensurate structure on increasing the coverage from a monolayer to a multilayer. The zig-zag backbone planes of all the alkane molecules lie parallel to the graphite surface at the multilayer coverage, while a few molecules are observed to attain the perpendicular orientation at monolayer coverage. Dedicated to Professor C N R Rao on his 70th birthday     

Evidence of a Photo‐Radical Pathway Responsible of the Rearrangement of a Manganese(III)‐Schiff Base Complex in Solution

A new Mn^III‐Schiff base complex, [MnL(OH₂)](ClO₄) ( 1 ) (H₂L = N, N′‐bis‐(3‐Br‐5‐Cl‐salicylidene)‐1, 2‐diimino‐2‐methylethane), an inorganic model of the catalytic center (OEC, Oxygen Evolving Complex) in photosystem II (PSII), has been synthesized and characterized by elemental analysis, IR and EPR spectroscopy, mass spectrometry, magnetic susceptibility measurement and the study of its redox properties by cyclic and normal pulse voltammetry. This complex mimics reactivity (showing a relevant photolytic activity), and also some structural characteristics (parallel‐mode Mn^III EPR signal from partially assembled OEC cluster) of the natural OEC. The complex 1 was found to rearrange in solution into a crystallographically solved square‐pyramidal complex, [MnLL′] ( 2 ) (HL′ = 6‐bromo‐4‐chloro‐2‐cyanophenol), through a process, which probably liberates radical species (detected by EPR), and provokes a C—N bond cleavage in the ligand. A photo‐radical mechanism is discussed to explain this rearrangement.     

When should you sack a football manager? Results from a simple model applied to the English Premiership

What strategy should a football (soccer, in American parlance) club adopt when deciding whether to sack its manager? This paper introduces a simple model assuming that a club's objective is to maximize the number of league points that it scores per season. The club's strategy consists of three choices: the length of the honeymoon period during which it will not consider sacking a new manager, the level of the performance trapdoor below which the manager get the sack, and the weight that it will give to more recent games compared to earlier ones. Some data from the last six seasons of the English Premiership are used to calibrate the model. At this early stage of the research, the best strategy appears to have only a short honeymoon period of eight games (much less than the actual shortest period of 12 games), to set the trapdoor at 0.74 points per game, and to put 47% of the weight on the last five games. A club adopting this strategy would obtain on average 56.8 points per season, compared to a Premiership average of 51.8 points.     

Sorption Behaviour of Molybdenum on Different Antimonates Ion Exchangers

Various antimonate compounds are well known as important inorganic ion exchangers, since they resist radiation and chemical degradation and also exhibit selectivities towards different cations. Ceric, silicon, titanium and ferric antimonates were prepared as inorganic ion exchangers. Characterization of these materials has been described using different techniques, including thermal analysis, surface area measurements, X-ray diffraction and IR-spectroscopy. In batch distribution experiments the influence of HNO₃ molarity and Mo concentration for Mo sorption on different matrices is described in terms of their retention capacities and distribution coefficients.The selectivities of these exchangers towards molybdenum are in the order: CeSb > SiSb > FeSb > TiSb.     

Thermal conductivity of crystalline chrysotile asbestos

The thermal conductivity of crystalline chrysotile asbestos made up of hollow tubular Mg₃Si₂O₅(OH)₄ filaments is measured in the range 5–300 K. The paper discusses the possibility of using this material in studies of the thermal conductivity of thin filaments of metals and semiconductors incorporated into the channels of crystalline chrysotile asbestos tubes.     

NMR Detection of Phase Transition in a ZSM-5 Silicalite Caused by the Adsorbed Hexane and Decane Molecules

Times of longitudinal T _1b and transverse T _2b magnetic relaxation of hexane and decane molecules in micropores of ZSM-5 silicalite were measured as functions of the content of these liquid n-alkanes in zeolite and of temperature. The stepwise changes in the T _1b and T _2b times were revealed in the region of 8% content of hydrocarbons. The observed changes in the concentration and temperature dependences of T _1b and T _2b times are explained by the rearrangement of silicalite crystal lattice under the action of adsorbed molecules.