Density functional theory studies on the structures and electronic communication of meso-ferrocenylporphyrins: long range orbital coupling via porphyrin core

The molecular and electronic structures together with the electronic absorption spectra of a series of metal free meso-ferrocenylporphyrins, namely 5-ferrocenylporphyrin (1), 5,10-diferrocenylporphyrin (2), 5,15-diferrocenylporphyrin (3), 5,10,15-triferrocenylporphyrin (4), and 5,10,15,20-tetraferrocenylporphyrin (5) have been studied with the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. For the purpose of comparative studies, metal free porphyrin without any ferrocenyl group (0) and isolated ferrocene (6) were also calculated. The effects of the number and position of meso-attached ferrocenyl substituents on their molecular and electronic structures, atomic charges, molecular orbitals, and electronic absorption spectra of 1-5 were systematically investigated. The orbital coupling is investigated in detail, explaining well the long range coupling of ferrocenyl substituents connected via porphyrin core and the systematic change in the electronic absorption spectra of porphyrin compounds.     

安全仪表系统的功能安全设计

针对安全仪表系统（SIS）的产品开发,分析了应用于石化领域的安全仪表系统的基本特性、冗余结构和常见产品类型。在介绍IEC 61508标准的基础上,提出了安全仪表系统产品开发过程中整体安全生命周期、产品硬件及安全相关软件的功能安全设计方法;最后以SIL2级压力变送器为例,着重阐述了SIS系统结构设计和故障诊断覆盖要求。     

Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: a substitution effect study based on density functional theory calculations

The molecular structures, molecular orbitals, atomic charges, electronic absorption spectra, and infrared (IR) and Raman spectra of a series of substituted metal-free phthalocyanine compounds with four (1, 3, 5, 7) or eight (2, 4, 6, 8) methoxyl (1, 2, 5, 6) or methylthio groups (3, 4, 7, 8) on the nonperipheral (1-4) or peripheral positions (5-8) of the phthalocyanine ring are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The calculated structural parameters and simulated electronic absorption and IR spectra are compared with the X-ray crystallography structures and the experimentally observed electronic absorption and IR spectra of the similar molecules, and good agreement between the calculated and experimental results is found. The substitution of the methoxyl or methylthio groups at the nonperipheral positions of the phthalocyanine ring has obvious effects on the molecular structure and spectroscopic properties of the metal-free phthalocyanine. Nonperipheral substitution has a more significant influence than peripheral substitution. The substitution effect increases with an increase in the number of substituents. The methylthio group shows more significant influence than the methoxyl group, despite the stronger electron-donating property of the methoxyl group than the methylthio group. The octa-methylthio-substituted metal-free phthalocyanine compounds have nonplanar structures whose low-lying occupied molecular orbitals and electronic absorption spectra are significantly changed by the substituents. The present systematical study will be helpful for understanding the relationship between structures and properties in phthalocyanine compounds and designing phthalocyanines with typical properties.     

微电子器件温度分布测试技术研究

为改善微电子器件性能,提高可靠性,确定筛选、考核条件等都必须对器件的结温、表面温度分布以及热斑等热特性进行精确测量,红外热像法是当前测量微电子器件热特性最有效的方法之一。文章针对InfrascopeⅡ型显微红外热像仪在实际应用中如何提高其测温准确度和一致性等问题进行了研究,重点分析了样品发射率、背景环境和大气衰减等因素的影响,并给出验证解决方案,取得了满意的结果。     

CAPPFramework工程化实施研究

ＣＡＰＰ应用框架与开发平台（ＣＡＰＰＦｒａｍｅｗｏｒｋ）是一个以面向对象ＣＡＰＰ知识库系统为核心的通用交互式ＣＡＰＰ应用支撑软件。ＣＡＰＰＦｒａｍｅｗｏｒｋ的实施已成为ＣＡＰＰＦｒａｍｅｗｏｒｋ推广应用的关键,这是由工艺设计问题的特性所决定的。文章对ＣＡＰＰＦｒａｍｅｗｏｒｋ实施的工程化管理进行研究,建立了ＣＡＰＰＦｒａｍｅｗｏｒｋ实施质量保证体系,以提高ＣＡＰＰＦｒａｍｅ－ｗｏｒｋ应用系统的工程化程度。     

构件模板动态实例化技术的研究与应用

本文介绍了构件体系结构下的模板动态实例化技术,该技术将构件模板与补充语义分离处理,引入动态实例化操作,为需求改变的动态配置提供了实用和有效的手段。     

PDUIMS--基于持久存储的用户界面管理系统的设计与应用

用户界面作为软件系统的重要组成部分,在软件整个生命周期中具有独特的地位。软件质量控制的核心在于用户界面的有效、可扩展、高适应度的管理、常规的界面管理位于源码一级,对于大规模企业级应用将带来许多弊端文中介绍了一个利用动态加载和持久存储实现的面向商务处理的用户界面管理系统ＰＤＵＩＭＳ,该系统通过功能描述数据表存储用户界面实现了集中统一的数据库工程化界面管理和发布,对于应用语义提供了分离机制实例表明了该     

MCLP-based methods for improving “Bad” catching rate in credit cardholder behavior analysis

Cardholders’ behavior prediction is an important issue in credit card portfolio management. As a promising data mining approach, multiple criteria programming (MCLP) has been successfully applied to classify credit cardholders’ behavior into two groups. In order to better control credit risk for financial institutes, this paper proposes three methods based on MCLP to improve the “Bad” catching accuracy rate. One is called MCLP with unbalanced training set selection, the second is called fuzzy linear programming (FLP) method with moving boundary, and the third is called penalized multi criteria linear programming (PMCLP). The experimental examples demonstrate the promising performance of these methods.     

基于80C196KC微控制器的晶闸管整流装置数字控制器的设计

介绍了以80C196KC微控制器为控制单元的晶闸整流装置的数字触发系统的硬件组成,包括同步信号的获取,整流电流的采样,显示,及脉冲发生电路和本系统的软件技术。