Comparative study of unscreened and screened molecular static linear polarizability in the Hartree–Fock,hybrid‐density functional,and density functional models

The sum‐over‐states (SOS) polarizabilities are calculated within approximate mean‐field electron theories such as the Hartree–Fock approximation and density functional models using the eigenvalues and orbitals obtained from the self‐consistent solution of the single‐particle equations. The SOS polarizabilities are then compared with those calculated using the finite‐field (FF) method. Three widely used mean‐field models are as follows: (1) the Hartree–Fock (HF) method, (2) the three parameter hybrid generalized gradient approximation (GGA) (B3LYP), and (3) the parameter‐free generalized gradient approximation due to Perdew–Burke–Ernzerhof (PBE). The comparison is carried out for polarizabilities of 142 molecules calculated using the 6‐311++G(d,p) basis set at the geometries optimized at the B3LYP/6‐311G** level. The results show that the SOS method almost always overestimates the FF polarizabilities in the PBE and B3LYP models. This trend is reversed in the HF method. A few exceptions to these trends are found. The mean absolute errors (MAE) in the screened (FF) and unscreened (SOS) polarizability are 0.78, 1.87, and 3.44 ų for the HF, B3LYP, and PBE‐GGA methods, respectively. Finally, a simple scheme is devised to obtain FF quality polarizability from the SOS polarizability. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008     

Concise synthesis of enantiomers of 4-aminobutane-1,2,3-triol

A very efficient synthesis of (2R,3S) and (2S,3R)-4-aminobutane-1,2,3-triol has been developed using either d- or l-glucose as the starting material. A key step is the one-pot conversion of an aldehyde to an amide, the scope of which has been extended to include other carbohydrate-derived aldehydes.     

158 A Ge V p-Pb Pb-Pb碰撞中的单奇异和多奇异粒子产生

用描写相对论性核 核碰撞的LUCIAE模型及相应的MonteCarlo事例产生器分析了WA97最近发表的 1 5 8AGeVp Pb和Pb Pb碰撞中单奇异粒子 (Λ ,Λ)和多奇异粒子 (Ξ-,Ξ-,Ω-,Ω-)的多重数和横质量分布 .由于LUCIAE模型包含了弦碎裂微观过程中奇异夸克压低因子随碰撞体系的能量、中心度和质量的增大而增大 ,以及由它导致的相对论性核 核碰撞宏观过程中奇异粒子产额随上述三因素之增而增的物理机制 ;LUCIAE模型计算结果能较好描写WA97实验所揭示的相对论性核 核碰撞中奇异粒子产额随中心度之增而增和奇异粒子增强随奇异夸克数之增而增的实验事实 ,以及单奇异和多奇异粒子的横质量分布 .     

Dispersive aspects of the high-field hopping mobility of molecularly doped solids with dipolar disorder

The time-of-flight mobility of photoinjected charges in molecularly doped polymers obeys a Poole–Frenkel law, μ ∝ exp($\gamma \sqrt E $), which is commonly viewed as arising from hopping transport among sites with a large degree of energetic disorder. Recent theoretical investigations have focused on long-range correlations that characterize site energies when the dominant mechanism for energetic fluctuations is the interaction of charge carriers with randomly-oriented permanent dipoles of the dopant and host polymer. An exact calculation of the steady-state drift velocity v_d for a one-dimensional system with correlated dipolar disorder predicts a Poole–Frenkel law similar to that observed. In order to investigate another feature commonly observed in the high-field measurements, namely, the anomalous dispersion of the current–time transients, we have performed an exact calculation of the field-dependent diffusion constant D for the same dipolar disorder model. In the bulk limit we obtain an expression D = (KT/e) ∂v_d/∂E that generalizes the normal Einstein relation and predicts a strongly field-dependent diffusion constant. © 1997 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 35: 2803–2809, 1997     

Proton transport through hydrated chitosan‐based polymer membranes under electric fields

Proton transport is essential in many areas of chemistry and biology and is especially important in the fields of proton exchange membrane fuel cells and biocompatible, protonic semiconductors. These devices make use of membranes to control the flow of protons for either the generation of energy or to more closely couple electronics and biology. In the present study, we make use of ab initio molecular dynamics simulations, including the effect of applied electric fields, to gain atomistic insight into the intrinsic conductivity of chitosan‐based polymers and demonstrate that chitosan does not act as a significant source of friction for the transport of protons while increasing the number of free ions. Published 2017.^? J. Polym. Sci., Part B: Polym. Phys. 2017 , 55 , 1103–1109     

Synthesis and 125Te NMR Spectroscopy of α-Tellurocarbonyl Compounds and Derivatives

The reaction of lithium alkyl-, alkenyl-, alkynyl-, and aryl tellurolates with α-bromocarobonlyl compounds in anhydrous tetrahydrofuan gives the title compounds in yields ranging from 55–92%. The ¹²⁵Te NMR chemical shift range for these compounds is 405–1024 ppm.     

Synthesis of nitrocyclopropyl peptidomimetics

Nitrocyclopropanation of amino-acid derived enones has led to a series of cyclopropyl peptidomimetics suitable for further elaboration to compounds with the potential for biological activity.     

Exact traveling wave solutions to nonlinear diffusion and wave equations

By the introduction of some ansatz equations, we have obtained several new classes of traveling (solitary) wave solutions to the nonlinear diffusion equation $$f_1 (u)u_t + f_2 (u)u_x + f_3 (u)u_{xx} + f_4 (u)u_x^2 = f_5 (u)$$ and the nonlinear wave equation $$f_1 (u)u_u + f_2 (u)u_t + f_3 (u)u_{xx} + f_4 (u)u_x + f_5 (u)u_x^2 + \cdots = f_6 (u)$$ Some applications of these solutions are discussed.