苯并噻二嗪F,Cl,Br和I取代衍生物电子性质的PM3研究

采用半经验PM3方法对1，2，4-苯并噻二嗪-1，1-二氧类化合物的4种衍生物进行了量子化学计算，从几何构型、电子结构、前线分子轨道等几方面探讨了取代后体系电子性质的规律性变化，，为药物合成提供理论基础和实验指导．     

New reaction simulator "LUMMOX" and its application for prediction of catalytic activities

We developed a new reaction simulator, "LUMMOX." It is an intermolecular interaction analyzer based on the theories of paired interacting orbitals (PIOs) and localized frontier orbitals (LFOs) that have been developed by Fujimoto et al. (Fukui, K.; Koga, N.; Fujimoto, H. J Am Chem Soc 1981, 103, 196; Fujimoto, H.; Koga, N.; Fukui, K. J Am Chem Soc 1981, 103, 7452; Fujimoto, H.; Satoh, S. J Phys Chem 1994, 98, 1436). LUMMOX runs on a Windows PC and displays graphic representation of orbital interactions. Prediction of activities, selectivities, and molecular weight of olefin polymerization catalysts are presented using PIO analysis and LFO calculation. Not only computational chemists but also experimental chemists can easily use this new system for catalyst design or molecular design from the point of view of orbital interaction.     

Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution VII

The present Part VII of this series of articles is a direct extension of Part VI, where (1) fundamental methodology in the repeat space theory (RST) and (2) frontier electron theory of reactivity indices were theoretically linked. This part presents an estimate of the size of the regular index set, which was a central notion in Part VI, and two new theorems that are simpler and more powerful than the main theorem in Part VI. The main theorem in this part enables one to globally contextualize the Generalized Alpha Existence Theorem (a theorem essential in the RST and proved in Part V) and the μ Existence Theorem (derived from the main theorem in Part VI) into the star algebra structure of the generalized repeat space ??_r(q, d). © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004     

Frontier orbital interactions of electron pushing and drawing substituents with ferrocenyl group

The frontier orbital interactions of electron pushing and drawing substituents with ferrocenyl group were analyzed based on the electrochemical,UV visible spectral and spectroelectrochemical results of five ferrocene derivatives,R-Fc-A1(PⅠ),A1-Fc-A1(PⅡ),D-Fc-R (PⅢ),D-Kc-A1(PIV) and D-Fc-A2(PV)(R,CH2OH;A1 CHO;A2,CH=C(CN)2 and D,(C18H37)2N-C6H4-CH=CH) It was found that there are strong interactions of the LUMO (πA) of electron drawing substituents with le2g(dxy,dx2 y2)and e2u of the ferroeenyl group because the energy levels of πA and e2g,C2U of (Cp )2 are close,which lower not only the energy levels of bonded orbits,πA+ and dx2-y2+[πA] of PⅠ,PⅡ,PⅣ and PⅤobviously,but also those of their non-bonded orbu dxy For PⅢ,PⅣ and PⅤ,there are strong interactions of HOMO(πD) of the electron pushing substituent with le of the ferrocenyl group because the levels of πD and e of (Cp)2 are close,which result in the formation of anti-bonded orbit,πD- and bonded orbit     

胶束增强型聚电解质胶囊对罗丹明B的包埋和释放

研究了胶束增强型的聚电解质胶囊对正电荷小分子罗丹明B的包埋和释放情况. 胶囊对正电荷水溶性物质罗丹明B的包埋动力学和包埋量的研究结果表明, 这种胶束增强型聚电解质胶囊能够快速而高效地包埋水溶性物质. 释放研究结果表明, 胶囊在不同的pH条件下的释放行为有一定的区别, 但趋势相同, 分为突释区、释放诱导区、快速释放区和缓释区, 呈现多区释放, 前期胶囊的突释现象相当明显. 同时, 盐离子的浓度对胶囊的释放行为影响不大.     

Modeling the growth and molecular structure of conductive polymers: Application to poly(dialkoxybenzene)s

A modeling strategy, based on (i) quantum semiempirical calculation of the electronic structure of the successive intermediate oligomers and (ii) evaluation of the activation energy of the successive coupling reactions by use of the frontier orbital model, has been used to study the growth of a wide set of conductive polymers and is illustrated with poly(1,2-dialkoxybenzene) and poly(1,4-dialkoxybenzene) generated by electrochemical oxidation of the corresponding monomer. These monomers have been chosen because they are known to yield polymers of completely different structures. The strategy, which is designed to be as little computer time-consuming as possible, allows us to predict a growth trend in agreement with the structure inferred from spectrochemical experiments. In the case of poly(1,2-dialkoxybenzene) it suggests the formation of a cyclic tetramer as a byproduct detected in small quantities by means of MALDI spectroscopy. This modeling strategy allows one to describe the electronic modifications induced by the growth of a highly conjugated structure. It suggests that oxidation of the successive oligomers at high doping level and quinonic deformation are key factors for the growth of long and regular polymer structures     

六聚同多酸阴离子M_6O_(19)~(n-)(M=Mo,W,n=2;M=Nb,Ta,n=8)电子结构和化学性质的密度泛函理论研究

采用B3LYP方法在LanL2DZ水平上计算了六聚同多阴离子 (M6On-19,M =Mo和W ,n =2 ;M =Nb和Ta ,n =8)的电子结构 ,分析了它们的前线轨道、分子静电势 (MEP) .计算结果表明 ,Nb6O8-19和Ta6O8-19是电子给体 ,而Mo6O2 -19和W6O2 -19则是电子受体 ,这与它们在溶液中具有不同的化学性质是一致的     

On the connectedness of the set of weakly efficient points of a vector optimization problem in locally convex spaces

In vector optimization, topological properties of the set of efficient and weakly efficient points are of interest. In this paper, we study the connectedness of the setE ^w of all weakly efficient points of a subsetZ of a locally convex spaceX with respect to a continuous mappingp:X Y,Y locally convex and partially ordered by a closed, convex cone with nonempty interior. Under the general assumptions thatZ is convex and closed and thatp is a pointwise quasiconvex mapping (i.e., a generalized quasiconvex concept), the setE ^w is connected, if the lower level sets ofp are compact. Furthermore, we show some connectedness results on the efficient points and the efficient and weakly efficient outcomes. The considerations of this paper extend the previous results of Refs. 1–3. Moreover, some examples in vector approximation are given.The author is grateful to Dr. D. T. Luc and to a referee for pointing out an error in an earlier version of this paper.     

Complexity of a problem of energy efficient real‐time task scheduling on a multicore processor

The problem of scheduling independent tasks with a common deadline for a multicore processor is investigated. The speed of cores can be varied (from a finite set of core speeds) using software controlled Dynamic Voltage Scaling. The energy consumption is to be minimized. This problem was called the Energy Efficient Task Scheduling Problem (EETSP) in a previous work in which a Monte Carlo algorithm was proposed for solving it. This work investigates the complexity of the EETSP problem. The EETSP problem is proved to be NP‐Complete. Under the assumption of , the EETSP problem is also proved to be inapproximable. © 2014 Wiley Periodicals, Inc. Complexity 21: 259–267, 2015     

高性能透射式GaAs光电阴极量子效率拟合与结构研究

为了探索高性能透射式GaAs光电阴极的特征结构,对光电阴极量子效率公式进行了光谱反射率与短波截止限的修正,并利用修正后的公式对ITT透射式GaAs光电阴极量子效率(≈43%)曲线进行了拟合,得到拟合相对误差小于5%时的结构参数为:窗口层Ga_1-xAl_xAs的厚度介于0.3-0.5 μm,Al组分x值为0.7,发射层GaAs的厚度介于1.1-1.4 μm.另外,根据拟合结果讨论了均匀掺杂透射式GaAs光电阴极的优化结构参数,如果光电阴极具有0.4 μm厚的Ga_1-xAl_xAs(x=0.7)窗口层和1.1-1.5 μm厚的GaAs发射层,则积分灵敏度可以达到2350 μA/lm以上. 关键词： 透射式GaAs光电阴极 量子效率 积分灵敏度 光学性能