茂基稀土配合物催化纳米镁粉的加氢反应

Organo lanthanide complex (C 5Me 5)NdCl 2·LiCl has been found to be an efficient catalyst for the hydrogenation of nanometric magnesium powder. This magnesium powder was generated by the thermal decomposition of magnesium anthracene in THF at 90～150 ℃ under vacuum. Suitable temperatures for the catalytic hydrogenation of nanometric magnesium powder are between 150～185 ℃ which are much lower than that of the nanometric magnesium powder without catalyst.     

过渡金属羰基化合物Mn(CO)5Br和Re(CO)5Br结构与动力学的超快光谱

利用超快泵浦探测红外光谱、稳态线性红外光谱和计算化学方法,对过渡金属羰基化合物Mn(CO)₅Br和Re(CO)₅Br的振动和结构动力学进行了研究. 借助羰基的两个伸缩振动峰(处于低频的A₁模式和处于高频的简并E模式)进行了观测. 结果表明,在两个配合物中,A₁和E模式振动峰的振动频率位置及频率差都与中心金属原子对羰基的键级和振动力常数的影响相关. 而A₁模式比E模式的线宽宽一些,部分由于振动寿命的影响. 此外,从瞬态光谱中获得了振动模式依赖的对角非谐性常数,发现在两个羰基化合物中E模式的非谐性总是较小.     

\mathfrak{Q}-, \mathfrak{P}-, and Weyl-ordering of Squeezing Operators: New Operator Identities and Applications

The basic operator ordering regarding to coordinate-momentum operator is discussed by virtue of the technique of integration within $\mathfrak{Q}$ -ordering (all Q are on the left of all P) and $\mathfrak{P}$ -ordering (all P are on the left of all Q). We derive new operator-ordering identities about $\mathfrak{Q}$ -ordering , $\mathfrak{P}$ -ordering and Weyl-ordering of both single-mode and two-mode squeezing operators. Its application in combinatorics is pointed out.     

有限型多阶段决策问题的并行算法

讨论了在ＭＩＭＤ并行系统上，基于嘉量原理的摹矩阵连摹乘积求多阶段有向图最优路的并行算法．给出了选择顺推方式或逆推方式计算连摹乘的一个计算过程，提出了一个分派到各台处理机的任务基本均衡的ｐ一分划算法，并详细讨论了并行计算的实现，给出了数值试验实例．     

氟硼二吡咯类阳离子荧光探针的研究进展

荧光探针提供了方便、快捷、廉价的分析测试手段,并具有很高的灵敏度和选择性,因而在分析化学、临床生物化学、医学以及环境科学等领域有广泛的应用前景.氟硼二吡咯(BODIPY)是一种光物理和光化学性能优异的荧光染料,本文综述了近年来BODIPY类阳离子荧光探针的最新研究进展和发展趋势.     

Aluminacyclopropene: syntheses, characterization, and reactivity toward terminal alkynes

Reactions of LAl with ethyne, mono- and disubstituted alkynes, and diyne to aluminacyclopropene LAl[eta2-C2(R1)(R2)] ((L = HC[(CMe)(NAr)]2, Ar = 2,6-iPr2C6H3); R1 = R2 = H, (1); R1 = H, R2 = Ph, (2); R1 = R2 = Me, (3); R1 = SiMe3, R2 = C[triple bond]CSiMe3, (4)) are reported. Compounds 1 and 2 were obtained in equimolar quantities of the starting materials at low temperature. The amount of C2H2 was controlled by removing an excess of C2H2 in the range from -78 to -50 degrees C. Compound 4 can be alternatively prepared by the substitution reaction of LAl[eta2-C2(SiMe3)2] with Me3SiC[triple bond]CC[triple bond]CSiMe3 or by the reductive coupling reaction of LAlI2 with potassium in the presence of Me3SiC[triple bond]CC[triple bond]CSiMe3. The reaction of LAl with excess C2H2 and PhC[triple bond]CH (<1:2) afforded the respective alkenylalkynylaluminum compounds LAl(CH=CH2)(C[triple bond]CH) (5) and LAl(CH=CHPh)(C[triple bond]CPh) (6). The reaction of LAl(eta2-C2Ph2) with C2H2 and PhC[triple bond]CH yielded LAl(CPh=CHPh)(C[triple bond]CH) (7) and LAl(CPh=CHPh)(C[triple bond]CPh) (8), respectively. Rationally, the formation of 5 (or 6) may proceed through the corresponding precursor 1 (or 2). The theoretical studies based on DFT calculations show that an interaction between the Al(I) center and the C[triple bond]C unit needs almost no activation energy. Within the AlC2 ring the computational Al-C bond order of ca. 1 suggests an Al-C sigma bond and therefore less pi electron delocalization over the AlC2 ring. The computed Al-eta2-C2 bond dissociation energies (155-82.6 kJ/mol) indicate a remarkable reactivity of aluminacyclopropene species. Finally, the 1H NMR spectroscopy monitored reaction of LAl(eta2-C2Ph2) and PhC[triple bond]CH in toluene-d8 may reveal an acetylenic hydrogen migration process.     

固相萃取–高效液相色谱法测定地表水中4种磺胺类抗生素

建立固相萃取–高效液相色谱法测定地表水中磺胺嘧啶、磺胺二甲嘧啶、磺胺氯哒嗪、醋磺胺甲恶唑4种磺胺类抗生素。样品采用HLB柱进行萃取富集,流动相为甲醇–水(体积比为20∶80),流量为0.5 m L/min,用SPD检测器检测,检测波长为270 nm;采用外标法定量。4种磺胺类抗生素质量浓度在4~160 ng/L范围内与色谱峰面积的线性关系良好,相关系数不低于0.998 2,方法检出限为1.0~1.7 ng/L,样品加标回收率为75.2%~97.4%,测定结果的相对标准偏差为2.8%~6.1%(n=7)。该方法操作简便,灵敏度高,可用于地表水中磺胺类抗生素的检测。     

相干态在参数量子相空间的两维正态分布

把量子力学与数理统计的正态分布联系起来进行初步的尝试.用数理统计的观点和有序算符内的积分技术研究相干态,指出在依赖一个实参数k的量子化方案中,相干态|z??z|在相空间呈现出以(q,p)为随机变量的两维正态分布,z=(q+ip)/√2.两个随机变量的相关系数为ik.在k=±1的参数相空间中,|z??z|分别表现出P排序(P在Q左)和Q排序的形式(Q在P左),而在k=0的参数相空间中,|z??z|表现出Weyl排序的形式.在P排序和Q排序的情况下,量子算符|z??z||z=(q+ip)/√2的经典对应函数中随机变量(q,p)是关联的,只有在Weyl对应时,随机变量(q,p)是独立的.也就是说,算符的Weyl排序有利于其经典对应的随机变量解脱关联.     

带有分数阶热流条件的时间分数阶热波方程及其参数估计问题

研究了Caputo导数定义下带有分数阶热流条件的一维时间分数阶热波方程及其参数估计问题.首先,对正问题给出了解析解;其次,基于参数敏感性分析,利用最小二乘算法同时对分数阶阶数α和热松弛时间τ进行参数估计;最后对不同的热流分布函数所构成的两个初边值问题,分别进行参数估计仿真实验,分析温度真实值和估计值的拟合程度.实验结果表明,最小二乘算法在求解时间分数阶热波方程的两参数估计问题中是有效的.本文为分数阶热波模型的参数估计提供了一种有效的方法.     

第一性原理研究Te-N共掺p型ZnO

采用基于密度泛函理论的第一性原理赝势法对Te-N共掺杂ZnO体系的晶格结构、 杂质态密度和电子结构进行了理论分析.研究表明, N掺杂引起晶格收缩,而Te的掺入引起晶格膨胀, 从而减小晶格应力促进N的掺杂,并且Te由于电负性小于O而带正电, Te在ZnO中作为等电子施主而存在.研究发现, N掺杂体系中在费米能级附件形成窄的深受主能级, 而Te-N共掺体系中, N杂质带变宽,空穴更加离域,同时,空穴有效质量变小,受主能级变浅, 更有利于实现p型特性.因此, Te-N共掺有望成为一种更为有效的p型掺杂手段.