Theoretical Study of Formamide Tautomers—A Discussion of Enol-Keto Isomerizations and Their Corresponding Energies

In order to gain insight into the formamide molecule, seven tautomers and twelve transition states are found after being modeled by the density function theory of Becke's three-parameter hybride (B3LYP) type and ab initio Möller–Plesset second-order perturbation (MP2)-type methods. The isomerization phenomena between enol-keto tautomers and transition states via internal rotation or the proton transfer process are surveyed. A localized analysis is also introduced to ascertain the bond character caused by the delocalization of electrons, which will force the formamide tautomers to become planar. The trans effect in the molecule increases molecular stability.     

Lipase-mediated deracemization of secondary 1-phenyl-substituted propargylic alcohols of different topology

Acetylation of (±)-1-phenylnon-2-yn-1-ol, (±)-1-phenylhept-1-yn-3-ol, and (±)-1-phenylundec-4-yn-3-ol ((±)-5) in the presence of lipase from Candida cylindracea (CCL) proceeds slowly to give products with ee 20%. The acetates of these alcohols are hydrolyzed in the presence of porcine pancreatic lipase (PPL) equally unsatisfactorily. The (⁶-arene)tricarbonylchromium complex of alcohol (±)-5 is acetylated in the presence of CCL up to 22% conversion to give (R)-acetate whose oxidative decomplexation followed by saponification results in alcohol (R)-(–)-5 with ee 95%. The configuration of alcohols (–)-5 and (+)-5 was determined by NMR spectroscopy of their esters with (R)- and (S)-Mosher"s acids.     

一种稳定的自由空间量子密钥分配实验系统

基于量子密钥分配的基本原理,采用B92方案,以单光子作为信息载体,使用极化编码,搭建了一个简单易行的实验装置,实现了自由空间传输的量子密钥分配,平均每脉冲光子数为0．1,粗码率12．7kbits／s,误码率4％左右。     

Analysis of longitudinal multispin orders in strongly coupled spin systems

Longitudinal multispin orders provide an effective way for measurement of scalar couplings and also to probe molecular interactions and dynamics. Analysis of longitudinal orders has been made in strongly coupled AB and ABX spin systems to determine the dependence of strong coupling parameter on these orders. Experimental and simulated spectra of various longitudinal orders are illustrated for these spin systems. This general procedure can be extended to broad range of spin systems to understand the influence of strong coupling on longitudinal orders.     

Effect of an impurity on 3-electron quantum dots in magnetic fields

1 Introduction Quantum dots (QDs), often referred to as artificial atoms, are currently under in-tense study because they provide ideal structures used in optical-electronic microdevices, so they are essential in developing microtechniques. They are also essential in the aca-demic aspect, because rich information on microstructures can be extracted both theo-retically and experimentally. Since the early fabrication of the QDs, external magnetic field has been used to control their propertie…     

Coherent quantum transport in normal-metal/<Emphasis Type="Italic">d</Emphasis>-wave superconductor/normal-metal double tunnel junctions

Taking into account the effects of quantum interference and interface scattering, combining the electron current with hole current contribution to tunnel current, we study the coherent quantum transport in normal-metal/d-wave superconductor/ normal-metal (NM/d-wave SC/NM) double tunnel junctions by using extended Blonder-Tinkham-Klapwijk (BTK) approach. It is shown that all quasiparticle transport coefficients and conductance spectrum exhibit oscillating behavior with the energy, in which periodic vanishing of Andreev reflection (AR) above superconducting gap is found. In tunnel limit for the interface scattering strength taken very large, there are a series of bound states of quasiparticles formed in SC.     

Development of the force field parameters for phosphoimidazole and phosphohistidine

Phosphorylation of histidine-containing proteins is a key step in the mechanism of many phosphate transfer enzymes (kinases, phosphatases) and is the first stage in a wide variety of signal transduction cascades in bacteria, yeast, higher plants, and mammals. Studies of structural and dynamical aspects of such enzymes in the phosphorylated intermediate states are important for understanding the intimate molecular mechanisms of their functioning. Such information may be obtained via molecular dynamics and/or docking simulations, but in this case appropriate force field parameters for phosphohistidine should be explicitly defined. In the present article we describe development of the GROMOS96 force field parameters for phosphoimidazole molecule--a realistic model of the phosphohistidine side chain. The parameterization is based on the results of ab initio quantum chemical calculations with subsequent refinement and testing using molecular mechanics and molecular dynamics simulations. The set of force constants and equilibrium geometry is employed to derive force field for the phosphohistidine moiety. Resulting parameters and topology are incorporated into the molecular modeling package GROMACS and used in molecular dynamics simulations of a phosphohistidine-containing protein in explicit solvent.     

A Polymer-Based All-Solid-State Internal Reference System for pH Glass Electrodes – Performance and Charge Transfer

An all-solid-state internal reference system for pH glass electrodes employing polypyrrole (PPy)-Nafion® composites is described. pH sensors based on this reference system are characterised at 23±3°C. The observed characteristics of the resulting all-solid-state sensors, i.e. slope and linearity of the calibration plot, response behaviour, and signal stability, are very promising, and the differences with respect to the parameters of conventional liquid filled sensors are negligible. The values of the zero potential point, which differ from those of conventional pH glass electrodes, could be controlled within limits via the composition of the PPy-Nafion composite.The excellent sensor performance observed seems to be the consequence of a reversible charge transfer between the ion-conducting membrane, the mixed conducting PPy-Nafion interlayer, and the metal wire. A first discussion of the mechanism of this charge transfer is given.     

Thermodynamic Equilibrium in the System of Chaotic Quantized Vortices in a Weakly Imperfect Bose Gas

In the example of a weakly imperfect Bose gas, we discuss the mechanism of establishing thermodynamic equilibrium for a chaotic set of quantum vortex filaments. We assume that the dynamics of the Bose condensate is described by the Gross–Pitaevsky equation with an additional noise satisfying the fluctuation–dissipation theorem. In considering a vortex filament as the intersection line of surfaces on which the real and imaginary parts of the order parameter (x,t) vanish, we obtain an equation of the Langevin type for elements of the vortex filament with an appropriately transformed random force. The Fokker–Planck equation for the probability density has a solution given by the Gibbs distribution at the temperature of the Bose condensate. In other words, when the Bose condensate is in thermal equilibrium and no other random actions exist, the system of vortices is also in thermal equilibrium.     

Bell's Inequality for Two-Particle Mixed Spin States

We derive the Bell–Clauser–Horne–Shimony–Holt inequalities for two-particle mixed spin states both in the conventional quantum mechanics and in the hidden-variables theory. We consider two cases for the vectors , and specifying the axes onto which the particle spins of a correlated pair are projected. In the first case, all four vectors lie in the same plane, and in the second case, they are oriented arbitrarily. We compare the obtained inequalities and show that the difference between the predictions of the two theories is less for mixed states than for pure states. We find that the inequalities obtained in quantum mechanics and the hidden-variables theory coincide for some special states, in particular, for the mixed states formed by pure factorable states. We discuss the points of similarity and difference between the uncertainty relations and Bell's inequalities. We list all the states for which the right-hand side of the Bell–Clauser–Horne–Shimony–Holt inequality is identically equal to zero.