Synthesis,Crystal Structure and Magnetic Behaviour of {[Co(dimb)2(H2O)2]·(NO3)2·(H2O)2}n

The title complex {[Co(dimb)₂(H₂O)₂]·(NO₃)₂·(H₂O)₂}_n ( 1 ) (dimb = 1,3‐di(imidazol‐1‐ylmethyl)‐5‐methylbenzene) has been hydrothermally synthesized by the reaction of dimb with Co(NO₃)₂·6H₂O in aqueous solution. The cobalt(II) atoms are linked by bridging dimb ligands to form 2D corrugated and wavy networks containing Co₄(dimb)₄ macrocyclic motifs. Two neighboring independent layers interlinked each other in a parallel fashion to construct three‐dimensional structure by O–H···O, N–H···O and C–H···O hydrogen bonds. Magnetic measurement shows the weak antiferromagnetic interaction with a one‐dimensional chain model in the range of 5–300 K, with J of –0.68 cm⁻¹.     

拟共形映射和John域

本文研究了(R)∫ΩBn中的John域与一致域和线性局部连通域的关系.利用平面中John域和拟圆的关系,获得了(R)∫ΩBn中的John域成为一致域和线性局部连通域的几个充分条件,它们是(R)2的推广.     

A covalent attraction between two molecular cation TTF·+

The optimized structure of the tetrathiafulvalence radical-cation dimer (TTF·⁺-TTF·⁺) with all-real frequencies is obtained at MP2/6-311G level, which exhibits the attraction between two molecular cation TTF·⁺. The new attraction interaction is a 20-center-2-electron intermolecular covalent π/π bonding with a telescope shape. The covalent π/π bonding has the bonding energy of about ?21 kcal·mol^?1 and is concealed by the Coulombic repulsion between two TTF·⁺ cations. This intermolecular covalent attraction also influences the structure of the TTF·⁺ subunit, i.e., its molecular plane is bent by an angle θ = 5.6°. This work provides new knowledge on intermolecular interaction.

     

Synthesis and Structure of E-2-(2,4,6-tri tert butylphenylphosphinyl)-2-〔N-(tert-butyldimethylsilyl)-N-(p-chrolophenyl)〕amino-1-(2,4,6-tri tert-butyl-phenyl)phosphacthylene

1　INTRODUCTIONItwaswellknown thatelementsofthesecondary and higherrow are in generaldifficulty to form multiplebondsin which apπ hybridized stateisinvolved〔1〕.Thus,simple compounds containing multiple phosphorus carbon bonds,such as methyl dynephosphine( HC≡P) 〔2 - 3〕 and methylenephosphine( H2 C=PH〔4〕,are notstableat room temperature.Three methods to stabilize compounds containing double ormultiple bond involving phosphorusatom in the pπ hybridized state are often used.The f…     

Two‐injection workflow for a liquid chromatography/LTQ‐Orbitrap system to complete in vivo biotransformation characterization: demonstration with buspirone metabolite identification

The relatively high background matrix in in vivo samples typically poses difficulties in drug metabolite identification, and causes repeated analytical runs on unit resolution liquid chromatography/mass spectrometry (LC/MS) systems before the completion of biotransformation characterization. Ballpark parameter settings for the LTQ‐Orbitrap are reported herein that enable complete in vivo metabolite identification within two HPLC/MS injections on the hybrid LTQ‐Orbitrap data collection system. By setting the FT survey full scan at 60K resolution to trigger five dependent LTQ MS² scans, and proper parameters of Repeat Duration, Exclusion Duration and Repeat Count for the first run (exploratory), the Orbitrap achieved the optimal parallel data acquisition capability and collected maximum number of product ion scans. Biotransformation knowledge based prediction played the key role in exact mass ion extraction and multiple mass defect filtration when the initial data was processed. Meanwhile, product ion extraction and neutral loss extraction of the initial dependent data provided additional bonus in identifying metabolites. With updated parent mass list and the data‐dependent setting to let only the ions on the parent mass list trigger dependent scans, the second run (confirmatory) ensures that all precursor ions of identified metabolites trigger not only dependent product ion scans, but also at or close to the highest concentration of the eluted metabolite peaks. This workflow has been developed for metabolite identification of in vivo or ADME studies, of which the samples typically contain a high level of complex matrix. However, due to the proprietary nature of the in vivo studies, this workflow is presented herein with in vitro buspirone sample incubated with human liver microsomes (HLM). The major HLM‐mediated biotransformation on buspirone was identified as oxidation or hydroxylation since five mono‐ (+16 Da), seven di‐ (+32 Da) and at least three tri‐oxygenated (+48 Da) metabolites were identified. Besides the metabolites 1‐pyrimidinylpiperazine (1‐PP) and hydroxylated 1‐PP that formed by N‐dealkylation, a new metabolite M308 was identified as the result of a second N‐dealkylation of the pyrimidine unit. Two new metabolites containing the 8‐butyl‐8‐azaspiro[4,5]decane‐7,9‐dione partial structure, M240 and M254, were also identified that were formed apparently due to the first N‐dealkylation of the 1‐PP moiety. Copyright © 2009 John Wiley & Sons, Ltd.     

面向创新教育的经济数学建模教学研究

本文较深刻地分析了经济数学建模教学在高校人才培养中的作用；明确了经济数学建模教学是经济数学课程教学改革的突破口、切入点；同时，对如何开展经济数学建模教学提出了建议．     

关于Hayman问题与分担值

设 f 为非常数亚纯函数, n(≥ 4)为正整数, a 为非零有穷复数. 若a 为f ⁿ与 (f ⁿ)′ 的CM分担值, 则nf ’=f.     

A cubically convergent Newton-type method under weak conditions

Under weak conditions, we present an iteration formula to improve Newton's method for solving nonlinear equations. The method is free from second derivatives, permitting f^′(x)=0 in some points and per iteration it requires two evaluations of the given function and one evaluation of its derivative. Analysis of convergence demonstrates that the new method is cubically convergent. Some numerical examples illustrate that the algorithm is more efficient and performs better than classical Newton's method.     

超导滤波器专用设计软件

开发了一套适用于高温超导滤波器设计的专用软件。利用该软件可快速得出高达20阶的任意结构的任意类型滤波器的传输方程、原型电路,并提取出其耦合系数矩阵。该软件可分析寄生耦合、基片厚度,介电常数误差等对滤波器的性能影响,并能由蒙特卡罗(Monte Carlo)法预测超导滤波器的产品合格率。此外,该软件提供了一个基于神经网络模型的计算机辅助调谐工具包。因而可解决超导滤波器设计、调谐的几乎所有问题,大大降低了其研制的难度和产业化的门槛。