镍(Ⅱ)配合物[Ni(Hpydc)_2]·3(H_2O)的合成结构和量子化学研究

氯化镍与吡啶-2,6-二甲酸(H_2pydc)反应,合成六配位镍配合物[Ni(Hpydc)_2]·3(H_2O),经元素分析、IR和X-射线衍射表征分子结构,该化合物晶体学参数:单斜晶系,空间群P2(1)/n,晶体学数据:a=1.36774(14)nm,b=1.00348(10)nm,c=1.375 87(14)nm,β=115.135 0(10)°,V=1.7096(3)nm~3,Z=4,Dc=1.729 g/cm~3,μ,(MoKα)=1.202 cm~(-1),F(000)=912,R_1=0.0362,wR_2=0.093 3[对I>2σ(I)的衍射]和R_1=0.0510,wR_2=0.1004(对所有的衍射)。共收集9064个数据,其中独立衍射点3018个,可观察衍射[I>2σ(I)]点2293个用于结构精修。配合物的Ni(Ⅱ)原子关于配基原子形成变形八面体。利用量子化学G98W软件,在Lan12dz基组对配合物的稳定性、前沿分子轨道组成及能量进行研究。     

三维蜂窝形配合物[(phen)Cu2(μ-Cl)2]n的合成、结构及量子化学研究

二氯化铜与邻菲罗啉(phen)反应,合成具有三维蜂窝形铜(Ⅰ)氯簇配合物,并经元素分析、IR和X-射线衍射表征分子结构,该化合物晶体属单斜晶系,空间群P2(1)/n,晶胞参数:a=0.373380(10)nm,b=1.93938(6)nm,c=1.68004(5)nm,β=95.315(3)°,V=1.21133(6)nm~3,Z=4,Dc=2.074g/cm~3,μ(MoKα)=3.929cm~(-1),F(000)=744,R_1=0.0403,wR_2= 0.1003[对I>2σ(I)的衍射]和R_1=0.0526,wR_2=0.1049(对所有的衍射)。共收集7359个数据,其中独立衍射点2389个,观察1817个衍射[I>2σ(I)]点可用于结构精修。配合物的Cu(1)、Cu(2)原子分别与配基原子形成变形四面体和三棱锥,氯原子桥联作用形成三维蜂窝形铜(I)氯簇配合物。利用量子化学G98W软件,在Lan12dz基组对配合物的稳定性、前沿分子轨道组成及能量进行研究。     

配合物[n-BuSnCl_3(phen)]的合成、晶体结构及量化计算

丁基三氯化锡与1,10-邻菲罗啉反应,合成了标题配合物,经元素分析、~1H NMR和IR表征,通过X射线衍射方法测定了化合物的晶体结构。该化合物晶体学参数:三斜晶系,空间群为P1,晶胞参数:a=0.67605(6)mm,b=0.93673(9)nm,c=1.37116(13)nm,Z=2,V=0.86474(14)nm~3,D_c=1.766 g·cm~(-3),μ(MoK_α)=1.938mm~(-1),F(000)=456,R_1=0.0366,wR_2=0.0818;中心锡原子呈六配位畸变八面体构型。利用量子化学G98W软件,在Lanl2dz基组对化合物的稳定性、前沿分子轨道组成及能量进行研究。     

化合物C_(12)H_(10)N_4O_2的合成、晶体结构及量子化学研究

以2-吡啶甲酰肼为原料在甲醇和乙酸的混合溶液中合成了标题化合物C_(12)H_(10)N_4O_2。通过采用X射线单晶衍射仪测定了化合物的晶体结构,该晶体属于单斜晶系,空间群为C2/c,晶胞参数为a=1.34782(13)nm,b=1.11699(11)nm,c=0.75678(6)nm,α=90.00°,β=97.7550(10)°,γ=90.00°,V=1.12891(18)nm~2,Z=4,Dc=1.425 Mg.m~(-3),F(000)=504;最终偏差因子R_1=0.0492,wR_2=0.1249[对I>2θ(I)的衍射点]和R_1=0.0659,wR_2=0.1352[对所有衍射点]。该化合物分子由N-N键结合形成直线几何构型,分子间由弱的N—H…O氢键作用形成了二维网状结构。依据晶体结构数据使用程序Guassian 03对化合物进行了量子化学计算,探讨了化合物的分子轨道能量、原子净电荷布居规律和成键特征,分析了其活性原子,并预测了其稳定性。     

铜配合物[Cu(AFO)2]2(SO4)的合成、结构和量子化学研究

硫酸铜与4,5-二氮芴-9-酮(AFO)反应合成四配位铜配合物[Cu(AFO)2]2(SO4),并经元素分析、IR和X-射线衍射表征分子结构,该化合物晶体学参数:单斜晶系,空间群P2(1)/c,晶体学数据:a=0.78885(14)nm,b=1.3358(2)nm,c=1.9292(3)nm,β=96.179(3)°,V=1.7096(3)nm3,Z=4,Dc=1.722 g/cm3,μ(MoKa)=1.236 cm-1,F(000)=1060,R1=0.0437,wR2=0.1225[对I＞2o(1)的衍射]和R1=0.0634,wR2=0.1362(对所有的衍射).共收集10795个数据,其中独立衍射点3576个,可观察衍射[1＞2o(1)]点2553个用于结构精修.配合物的铜原子关于配基原子形成变形平面四方型.利用量子化学G98W软件,在Lan12dz基组对配合物的稳定性、前沿分子轨道组成及能量进行了研究.     

四水二(吡啶-4-甲酸)合铜配合物的合成、晶体结构和量子化学研究

铜(Ⅱ)盐与吡啶-4-甲酸水溶液合成标题配合物,并经元素分析、IR和X-射线衍射表征,该配合物晶体属三斜晶系,空间群P-1,晶胞参数:α=0.6310(3)nm,b=0.6906(3)nm,c=0.9234(6)nm,α=96.312(19)°,β=105.26(2)°,γ=113.353(14)°,V=0.3458(3)nm3,Z=1,Dc=1.824g/cm3,μ(MoKα)=1.627mm-1,F(000)=195,and R=0.0360,wR2=0.1051[对I>2σ(I)的衍射]和R1=0.0361,wR2=0.1051(对所有的衍射).共收集1803个数据,其中独立衍射点1226个,可观察衍射[I>2σ-(I)]点1223个用于结构精修.中心Cu原子关于配基原子形成变形八面锥,分子间通过氢键作用形成三维网络结构.利用量子化学G98W程序,在Lan12dz基组对配合物的稳定性、前沿分子轨道组成及能量进行研究.     

配合物{Cu[PHBA]2(H2O)3}(H2O)3的水热合成、晶体结构、电化学分析及量化计算

在甲醇和水的混合溶剂中通过水热反应,以对羟基苯甲酸和4,4′-联吡啶为配体合成了配合物{Cu[PHBA]_2(H_2O)_3} (H_2O)_3,并测定了配合物的晶体结构,该晶体属三斜晶系,空间群c2(1),晶胞参数为:a=2.4428(5)nm,b=1.14476(17)nm,c=0.72516(11)nm,α=β=γ=90.00°,V=2.0278(6)nm~3,Dc=1.578g/cm~3,Z=4,F(000)=1004。最终偏离因子R_1= 0.0304,wR_2=0.0796。配合物中Cu(Ⅱ)离子与2个对羟基苯甲酸的2个羧基O原子及3个水分子中的3个氧原子配位,形成三角双锥结构,铜位于结构中心。结合晶体结构对配合物进行了电化学性质分析和量子化学计算。     

Synthesis, crystal structure and quantum chemistry of the organooxotin cluster [(n-Bu)2Sn(H2O)CsH3N(CO2)2]2

吡啶-2,6-二甲酸与(n-Bu)2SnO反应合成标题化合物,并经元素分析、IR和X-射线衍射表征,该配合物晶体属四方晶系,空间群P42/n,晶胞参数:a=1.77103(6) nm,b=1.77103(6) nm,c=l.11717(7) nm,α=90°,β=90°,γ=90°,V=3.5041(3) nm3,Z=4,Dc=1.577g/cm3,μ(MoKα)=1.479mm-1,F(000)=1680 and R1=0.0329,wR2=0.0852[对I＞ 2σ(I)的衍射]和R1=0.0428,wR2=0.0937(对所有的衍射).共收集12600个数据,其中独立衍射点3431个,可观察衍射[I＞2σ(I)]点2723个用于结构精修.中心Sn原子形成七配位变形十面体,分子间通过氧原子的氢键作用形成三维网络结构.利用量子化学G98W软件,在Lan12dz基组对化合物的稳定性、前治分子轨道组成及能量进行研究.     

二聚有机锡配合物[（n-Bu）2Sn（H2O）C5H3N（CO2）2]2的合成、结构和量子化学研究

吡啶-2,6-二甲酸与(n-Bu)2SnO反应合成标题化合物,并经元素分析、IR和X-射线衍射表征,该配合物晶体属四方晶系,空间群P42/n,晶胞参数:a=1.77103(6)nm,b=1.77103(6)nm,c=1.11717(7)nm,α=90°,β=90°,γ=90°,V=3.5041(3)nm3,Z=4,Dc=1.577g/cm3,μ(MoKα)=1.479mm-1,F(000)=1680andR1=0.0329,wR2=0.0852[对I>2σ(I)的衍射]和R1=0.0428,wR2=0.0937(对所有的衍射)。共收集12600个数据,其中独立衍射点3431个,可观察衍射[I>2σ(I)]点2723个用于结构精修。中心Sn原子形成七配位变形十面体,分子间通过氧原子的氢键作用形成三维网络结构。利用量子化学G98W软件,在Lanl2dz基组对化合物的稳定性、前沿分子轨道组成及能量进行研究。     

铜(Ⅱ)配合物[Cu(pydc)(H2O)2]2合成、结构和量子化学的研究

合成标题配合物[Cu(pydc)(H2O)2]2(pyde=吡啶-2,6-二甲根),经元素分析、IR和X-射线衍射表征,该配合物晶体属三斜晶系,空间群P1,晶胞参数:a=0.47166(11)nm,b=0.8973(2)nm,c=1.0337(2)am,α=81.120(3)°,β=85.755(3)°,γ=83.352(3)°,V=0.42865(17)nm3,Z=1,Dc=2.051 g/cm3,μ(MoKα)=25.57 mm-1,F(000)=266,and R1=0.0250,wR2=0.0631[对I>2σ(I)的衍射]和R1=0.0313,wR2=0.0651(对所有的衍射).共收集数据2350个,其中独立衍射点1498个,可观察衍射[I>2σ(I)]点1311个用于结构精修.中心Cu原子与配基原子形成变形四棱锥,分子间通过氢键作用形成三维网络结构.利用量子化学G98W程序,在Lanl2dz基组研究配合物的稳定性、前沿分子轨道组成及能量.     

Only connect: teaching, technology and telesis

Abstract This paper describes an approach to the design of interactive multimedia materials being developed in a European Community project. The developmental process is seen as a dialogue between technologists and teachers. This dialogue is often problematic because of the differences in training, experience and culture between them. Conditions needed for fruitful dialogue are described and the generic model for learning design used in the project is explained.     

European Community policy and the market

Abstract This paper starts with some reflections on the policy considerations and priorities which are shaping European Commission (EC) research programmes. Then it attempts to position the current projects which seek to capitalise on information and communications technologies for learning in relation to these priorities and the apparent realities of the marketplace. It concludes that while there are grounds to be optimistic about the contribution EC programmes can make to the efficiency and standard of education and training, they are still too technology driven.     

一种自适应子融合集成多分类器方法

融合集成方法已经广泛应用在模式识别领域,然而一些基分类器实时性能稳定性较差,导致多分类器融合性能差,针对上述问题本文提出了一种新的基于多分类器的子融合集成分类器系统。该方法考虑在度量层融合层次之上通过对各类基多分类器进行动态选择,票数最多的类别作为融合系统中对特征向量识别的类别,构成一种新的自适应子融合集成分类器方法。实验表明,该方法比传统的分类器以及分类融合方法识别准确率明显更高,具有更好的鲁棒性。     

Avoiding semantic and temporal gaps in developing software intensive systems

Development of software intensive systems (systems) in practice involves a series of self-contained phases for the lifecycle of a system. Semantic and temporal gaps, which occur among phases and among developer disciplines within and across phases, hinder the ongoing development of a system because of the interdependencies among phases and among disciplines. Such gaps are magnified among systems that are developed at different times by different development teams, which may limit reuse of artifacts of systems development and interoperability among the systems. This article discusses such gaps and a systems development process for avoiding them.     

Designing economic np control charts: A programmed simulation approach

This paper presents control charts models and the necessary simulation software for the location of economic values of the control parameters. The simulation program is written in FORTRAN, requires only 10K of main storage, and can run on most mini and micro computers. Two models are presented - one describes the process when it is operating at full capacity and the other when the process is operating under capacity. The models allow the product quality to deteriorate to a further level before an existing out-of-control state is detected, and they can also be used in situations where no prior knowledge exists of the out-of-control causes and the resulting proportion defectives.     

The development of robot art

Going through a few examples of robot artists who are recognized worldwide, we try to analyze the deepest meaning of what is called “robot art” and the related art field definition. We also try to highlight its well-marked borders, such as kinetic sculptures, kinetic art, cyber art, and cyberpunk. A brief excursion into the importance of the context, the message, and its semiotics is also provided, case by case, together with a few hints on the history of this discipline in the light of an artistic perspective. Therefore, the aim of this article is to try to summarize the main characteristics that might classify robot art as a unique and innovative discipline, and to track down some of the principles by which a robotic artifact can or cannot be considered an art piece in terms of social, cultural, and strictly artistic interest. This work was presented in part at the 13th International Symposium on Artificial Life and Robotics, Oita, Japan, January 31–February 2, 2008     

Explanation and prediction: an architecture for default and abductive reasoning

Although there are many arguments that logic is an appropriate tool for artificial intelligence, there has been a perceived problem with the monotonicity of classical logic. This paper elaborates on the idea that reasoning should be viewed as theory formation where logic tells us the consequences of our assumptions. The two activities of predicting what is expected to be true and explaining observations are considered in a simple theory formation framework. Properties of each activity are discussed, along with a number of proposals as to what should be predicted or accepted as reasonable explanations. An architecture is proposed to combine explanation and prediction into one coherent framework. Algorithms used to implement the system as well as examples from a running implementation are given.     

Three Process Perspectives: Organizations, Teams, and People

This paper provides the author's personal views and perspectives on software process improvement. Starting with his first work on technology assessment in IBM over 20 years ago, Watts Humphrey describes the process improvement work he has been directly involved in. This includes the development of the early process assessment methods, the original design of the CMM, and the introduction of the Personal Software Process (PSP)^SM and Team Software Process (TSP){^SM}. In addition to describing the original motivation for this work, the author also reviews many of the problems he and his associates encountered and why they solved them the way they did. He also comments on the outstanding issues and likely directions for future work. Finally, this work has built on the experiences and contributions of many people. Mr. Humphrey only describes work that he was personally involved in and he names many of the key contributors. However, so many people have been involved in this work that a full list of the important participants would be impractical.     

基于复小波噪声方差显著修正的SAR图像去噪

提出了一种基于复小波域统计建模与噪声方差估计显著性修正相结合的合成孔径雷达(Synthetic Aperture Radar,SAR)图像斑点噪声滤波方法。该方法首先通过对数变换将乘性噪声模型转化为加性噪声模型,然后对变换后的图像进行双树复小波变换(Dualtree Complex Wavelet Transform,DCWT),并对复数小波系数的统计分布进行建模。在此先验分布的基础上,通过运用贝叶斯估计方法从含噪系数中恢复原始系数,达到滤除噪声的目的。实验结果表明该方法在去除噪声的同时保留了图像的细节信息,取得了很好的降噪效果。     

How do children do mathematics with LOGO?

Abstract  This paper considers some results of a study designed to investigate the kinds of mathematical activity undertaken by children (aged between 8 and 11) as they learned to program in LOGO. A model of learning modes is proposed, which attempts to describe the ways in which children used and acquired understanding of the programming/mathematical concepts involved. The remainder of the paper is concerned with discussing the validity and limitations of the model, and its implications for further research and curriculum development.