A density functional investigation of the reaction mechanism of H2O + HCNO

A theoretical investigation of the H₂O + HCNO reaction, which is carried out by means of CCSD(T)/6‐311G(d,p)//B3LYP/6‐311G(d,p)+ZPVE computational method to determine a set of reasonable pathways, there are seven product pathways, P _i with i = 1 , 2 , …, 7 are involved. It is shown that P ₁ (H₂O + NCOH), P ₂ (CO + NH₂ + OH), P ₄ (HCN + HO₂ + H), and P ₆ (CO + NH₂OH) are the major product channels; and P ₇ (HOC + H₂ + NO) is the minor product channels, whereas the other channels for P ₃ (HNO + HCOH) and P ₅ (HNO + H₂CO) are very minor, the minor product channels. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Synthesis and antiviral activity of novel pyrazole amides containing α‐aminophosphonate moiety

A series of novel pyrazole amides J1 , J2 , J3 , J4 , J5 , J6 , J7 , J8 , J9 , J10 , J11 , J12 , J13 , J14 , J15 containing an α‐aminophosphonate moiety were synthesized and subsequently characterized by spectral (IR, ¹H‐, ¹³C‐, ³¹P‐, and ¹⁹F‐NMR) data and elemental analysis. The racemic sample of J1 was further separated into its enantiomers under normal‐phase condition on two immobilized polysaccharide‐based chiral stationary phases (Chiralpak IA and Chiralpak IC). The synthesized compounds revealed certain degree of antiviral activity in the bioassay. The title compounds ( J3 , J10 , and J12 ) showed some curative activities (39.9%, 41.8%, 50.1%, respectively) against tobacco mosaic virus at 0.5 mg/mL. J. Heterocyclic Chem., 00 , 00 (2011).     

一种改进的用于Adams预估-校正算法的步长控制方法

1 引 言 对于一阶常微分方程 y'=f(t,y).(1) 的数值解法,目前常用的主要有两类方法:单步法和线性多步法(Linear Multistep Methods,LMM).     

Luminescent sensitization and blue shift emission of Ir(ppy)2(VPHD) by copolymerization with MMA

Ir(ppy)₂(VPHD) (ppy=2-phenyl pyridine, VPHD=6-(4-vinylphenyl)-2,4-hexanedione) was copolymerized with methyl methacrylate (MMA). The copolymer had high quantum yield of 52.3±0.5% in dilute ethyl acetate solution, and the yield increased around 45% than that of the iridium monomer. The maximum emission peaks for the copolymers shifted from 515 to 489 nm while the iridium complex content was less than 0.005 mol% in the feed. The blue emission at 489 nm and the green emission at 520 nm were analyzed by Lorenz function. They are attributed to ¹MLCT and ³MLCT emissions, respectively.     

Synthesis of cyclicβ-silylenones via oxidative rearrangement of tertiaryα-hydroxy allylsilanes with PCC

An oxidative rearrangement of cyclic tertiary a-hydroxy allylsilanes has been carried out in refluxing ClCH₂CH₂Cl with pyridinium chlorochromate（PCC）.The reaction provides a convenient method to synthesize cyclicβ-silylenones in modest to excellent yields.     

Electrochemical Cycled Structure of MnV_2O_6 Nanoribbons Synthesized via Hydrothermal Route

1 Introduction Low-dimensional nanostructures, such as nanorods, nanowires, and nanotubes, have received much attention for their superior optical, electrical, catalytic and magnetic properties.     

The asymptotic estimate for the sum of two correlated classes of discounted aggregate claims with heavy tails

Consider a risk model with two correlated classes of insurance business and a constant force of interest. We assume that the correlation comes from a common shock and that the claim-size distribution is heavy-tailed. Under this setting, we investigate the tail behavior of the sum of the two correlated classes of discounted aggregate claims. We obtain the uniform asymptotic formulas for some subclass of subexponential distributions.     

Synthesis of three new 1‐(2,6‐diisopropylphenyl)‐2,5‐di(2‐thienyl) pyrrole‐based donor polymers and their bulk heterojunction solar cell applications

A series of three new 1‐(2,6‐diisopropylphenyl)‐2,5‐di(2‐thienyl)pyrrole‐based polymers such as poly[1‐(2,6‐diisopropylphenyl)‐2,5‐di(2‐thienyl)pyrrole] ( PTPT ), poly[1,4‐(2,5‐bis(octyloxy)phenylene)‐alt‐5,5'‐(1‐(2,6‐diisopropylphenyl)‐2,5‐di(2‐thienyl)pyrrole)] ( PPTPT ), and poly[2,5‐(3‐octylthiophene)‐alt‐5,5'‐(1‐(2,6‐diisopropylphenyl)‐2,5‐di(2‐thienyl)pyrrole)] ( PTTPT ) were synthesized and characterized. The new polymers were readily soluble in common organic solvents and the thermogravimetric analysis showed that the three polymers are thermally stable with the 5% degradation temperature >379 °C. The absorption maxima of the polymers were 478, 483, and 485 nm in thin film and the optical band gaps calculated from the onset wavelength of the optical absorption were 2.15, 2.20, and 2.13 eV, respectively. Each of the polymers was investigated as an electron donor blending with PC₇₀BM as an electron acceptor in bulk heterojunction (BHJ) solar cells. BHJ solar cells were fabricated in ITO/PEDOT:PSS/polymer:PC₇₀BM/TiO_x/Al configurations. The BHJ solar cell with PPTPT :PC₇₀BM (1:5 wt %) showed the power conversion efficiency (PCE) of 1.35% (J_sc = 7.41 mA/cm², V_oc = 0.56 V, FF = 33%), measured using AM 1.5G solar simulator at 100 mW/cm² light illumination. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2010