Theoretical Study on the Dark Oxidation Reaction Mechanism of Ethers

1 INTRODUCTION Ethers are a kind of organic compounds that are easily oxidized under the conditions of lacking light and any additional excitement. According to dif- ferent mechanisms, the oxidation reactions could be classified into two types: photooxidation reaction and dark oxidation reaction. The former is the reaction with excited state oxygen molecule (singlet state), while the latter is the reaction with ground state oxygen molecule (triple state) without illuminance or any exciter…     

Spectro-streak picosecond studies of intramolecular charge-transfer fluorescence

A spectro-streak photometer, an instrument for simultaneously measuring fluorescence intensity, time, and wavelength,I(t, ), with a single picosecond excitation pulse, has been constructed. Two typical and currently highly topical examples of mesurements are discussed. (1) the temporal development of the fluorescence form the intramolecular charge-transfer (ICT) state of the rigid aromatic compound 4,5-(1-methylindolino)3,4-naphthanthracene is studied in the protic solvent hexanol. (2) Propyl chain-linked pyrene/N,N-dimethylaniline is used as the model compound to study conformational changes associated with the transition from a contact ion pair to a sandwich exciplex.     

AlGaAs／GaAs HBT基区电流的研究

在ALGaAs/GaAs HBT E-M模型直流参数的研究基础上,对HBT的基区电流进行了研究,特别是针对BE结空间电荷区的复合电流和基区表面复合电流,因为在HBT的小偏置情况下,HBT的BE结空间电荷区的复合电流和基区表面复合电流在整个基区电流中占有主导地位。当BE结间外加电压为0.5-1.2V时,ALGaAs HBT的基区电流的计算机模拟值和测试值比较接近,这一研究结果有助于进一步了解HBT的直流特性和1/?噪声特性。     

钝感火药装药膛内实际燃烧规律的研究

目的 研究钝感火药装药膛内的实际燃烧规律,方法 制备一种双基钝感火药,并在大口径火炮上进行射击实验,用内弹道势平衡的方法研究了该钝感火药装药膛内的实际燃烧规律,结果 采用钝感火药装药后,膛内实际燃烧的热平衡点参数向后移动,钝感 火药装药燃气生成函数可分别用三次函数和二次函数的拟合式表示,其膛内实际燃烧速度函数可表示为以相结压力冲量为自变量的指数函数或正比函数,结论利用内弹道势平衡方法研究钝感火药装     

关于电荷守恒的广义描述

作为电磁理论的基础之一,本文从相对论角度给出电荷守恒的一种表述方法,并讨论了电荷不变的普适性。     

双层结构8—羟基喹啉铝电致发光的有效载流子形成过程

报道了分子掺杂聚合物作为空穴传输层、８－羟基喹啉铝作为发光层的有机分子／聚合物双层结构的电致发光。着重指出在稳定发光之前有一个有效载流子形成过程。     

Effect of Low Energy Electron Exposure on Ion Scattering Spectroscopy

The effect of low energy electron (LEE) exposure on ISS, including on the sputter peak and scatter peak as well as on ion neutralization, has been investigated for different samples. Some new results are discussed.     

Spectroscopic studies on 2,3,4,5-tetraphenylpyrylium salts with and without silver (I)-bridged structures

Two novel phenylated pyrylium compounds, silver (I)-bridged 2,3,4,5-tetraphenylpyrylium perchlorate (P1) and its silver (I)-free pyrylium ligand (P2) were prepared from 1,2,3,4-tetraphenylcyclopentadiene to examine their spectroscopic behaviors. The UV/vis absorption and fluorescent emission spectra of P1 and P2, measured in three solvents (acetonitrile, dichloromethane and toluene), reveal that the photophysical behaviors are closely related to silver (I) fragment, and strongly dependent on solvent polarity. In polar acetonitrile, P1 displays longer absorption wavelength and much lower fluorescent emission intensity than P2, although they exhibit much similarity in shape. In contrast, in nonpolar toluene, while P2 shows an apparent absorption band at 338 nm, P1 displays a tail-like line without absorption band observed. All the spectra obtained indicate a better coplanarity and a stronger intra-molecular charge transfer in P1 due to the effect of silver (I) fragment. Additionally, the 1H NMR spectra of P1 and P2, which were recorded under the same conditions, indicate that the silver (I) fragment reinforces pyrylium ring's capacity to localize the formal positive charge within the heterocyclic ring.     

Charge calculations in molecular mechanics. Part 8 Partial atomic charges from classical calculations

Summary The CHARGE2 programme, which involves the classical calculation of both the inductive and resonance contributions to the partial atomic charges in molecules is described, and the charges and electrostatic potentials obtained presented for some illustrative examples.In substituted methanes (CH₃X, CF₃X, CCl₃X) the effects of varying the electronegativity of the substituents and the - and -substituent contributions are clearly illustrated for a variety of substituent groups X.The problems involved in the inclusion of silicon into this scheme are detailed, together with the methods of overcoming them. The partial atomic charges ( and contributions) and electrostatic potentials for some silicon oxygen compounds are presented and discussed.The partial atomic charges from CHARGE2 for all the natural amino acids as their N-acetyl, N-methyl-amides are given and compared with those obtained from the AMBER and ECEPP/2 force fields. Considerable differences in these figures are observed, with the AMBER charges consistently much larger than those from the other two methods.The CHARGE2 partial atomic charges and electrostatic potentials for the four common nucleic acids, adenine, cytosine, guanine and thymine, are given and compared with those derived from other calculations. Again there is general similarity but also there are considerable differences, with those from the AMBER force field somewhat larger than the other methods.For previous parts in this series, see Refs. 1-7.