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晶体结构数据库的在线管理及初步应用
张英
Subtype硕士
Thesis Advisor许志宏
1989-06-30
Degree Grantor中国科学院研究生院
Abstract本论文的重点是晶体数据库的在线管理及初步应用。主要包括三个方面:(1)、晶体数据库的在线管理 在美国国家标准局结晶数据文件(NBSCDF)的基础上,采用①.商品化软件DATATRIEVE,②.专用FORTRAN程序,③.命令过程文件三种手段合理结合的软件策略,高效率地建立了容量70兆字节的NBS无机晶体在线检索系统CRYDB,与引进开发的有机晶体结构库CSD、无机晶体结构库ICSD构成国内第一套完整的晶体数据库在线系统。同时也提供了一种在小型机上快速建立在线数据库的方法。(2)、键价计算程序、无机晶体结构及键强网络图形显示程序包的建立及初步应用 键价计算程序OCTABV是在多面体绘图程序STRUPLO84 (R.X.Fisher)和键价理论及其参数表(I.D.Brown)的基础上发展的具有自动计算无机晶体键价分布和正、负离子键价加和值功能的FORTRAN程序,输入要求简单,输出结果完整。为验证结构测定信息或模型晶体的合理性和可靠性,分析晶体中原子的状态和化学键状况,辅助总结无机材料特征骨架结构提供了有力的工具。应用OCTABV验正锌赤铁矾晶体结构测定结果,证实了原文献的氢原子位置的估算是正确的,同时发现了文献中个别原子坐标的不合理性。无机晶体结构及键强网络图形显示程序包PDICSB将键价计算与灵活、多样的结构表示图形相结合,使晶体的结构、化学键特征以及与性能的关系直观的表示出来。高Tc超导相YBa_2Cu_3O_7化学键特征及键价网络-性能关系的初步探讨是该程序应用的一个成功实例。(3)、晶体数据库的初步应用 -钼原子簇构型、价电子总数、Mo-Mo键的键价、键长规律探讨用有机库做为“结构信息源”,采用与以往学者挑选适合自己规则的部分簇合物进行研究的不同方法,对库中所有钼原子簇的构型、价电子总数、Mo-Mo键的键价、键长及其关系进行了系统的分析。基本肯定了大部分簇合物中钼原子簇的构型、价电子总数、总键价,Mo-Mo键的平均键价、平均键长及分布状况;按构型、配位原子种类、配体种类分别对部分钼原子簇进行分类并使用GEO系统分析Mo-Mo键的键价、键长及其关系,初步发现配体的亲电性对同键价Mo-Mo键的键长变化影响较为明显;对18电子规则计算原子簇中Mo-Mo键的键价公式增加-修正项Δ,解决了16电子规则的特例和存在μ-H配体时的计算偏差,同时归纳了大部分配体为钼原子簇提供的价电子数目。是使用晶体数据库进行“结构信息系统研究”和簇合物中金属-金属键规律研究的一次有益的尝试。参加无机晶体结构及键强网络图形显示程序包PDICSB部分工作,PDICSB已在中科院电子所和化学所运行。
Other AbstractThe purpose of present research is to realize online retrieval to the Crystal Structure Databases, develop some programs calculating and displaying chemical bonds in crystal, as well as study on bond valences and bond lengthes of Mo-Mo in Molybdnum clusters with CSD. It comprises three parts: 1. Online Retrieval to the Crystal Structure Databases CRYDB, an online retrieval system to the inorganic part of NBS Crystal Data File, has been built with an effective software strategy. CRYDB contains 59,609 entries covering inorganic compounds which occupy 71.2 Mbytes on VAX11/780 computer. So the first crystal structure database system has been made up of CRYDB, CSD and ICSD. The system offers the online services to support research projects in the field of the structural chemistry. The current method uses the commercial software DATATRIEVE, special FORTRAN programs and a set of command procedure files. It is referable to build efficiently an online retrieval database of some size on minicomputers. 2. Two FORTRAN programs and their applications (1). OCTABV and its applications OCTABV has been developed based on the program STRUPLO84 (R.X. Fisher) and the Bond Valence parameter table (I.D. Brown, 1986). It can automatically calculate bond valences of ions in inorganic crystals. OCTABV is valuable to analyze atomic bond valences in crystals. It is also useful to test reasonability and realiability of crystal structure data which are either experimental or imaginary as models. When the crystal structure data for Zincobotryogen are verified with OCTABV, it is proved that the coordinates of Hydrogen atoms estimated are fine and some coordinates of Sulphur atoms are irrational. (2). The program package PDICSB and its applications PDICSB, a program package to display the illustrations of inorganic crystal structures in three dimensions with circle ball, stick-ball, as well as polyhedral skeleton models, has been developed on IBM-PC computer. PDICSB is useful as a teaching aid in crystallography and it is helpful for exploring the structure - property relationships and the characteristic structures of inorganic materials. For example, illustrations of the structures and bonds in the crystal for YBa_2Cu_3O_7 are plotted with PDICSB. 3. Systematically researching on bond valences and bond lengthes of Mo-Mo in Molybdnum clusters with Cambridge Structural Database (CSD) In order to research on the bond valences and bond lengthes of Mo-Mo in Molybdnum clusters, the information on 547 Molybdnum clusters in CSD was used. Valence electron numbers of Molybdenum clusters have been counted, bound valence and bond lengthes of Mo-Mo have been calculated. It has been found that the bond valences and bond lengthes of Mo-Mo are related to the conformations of Molybdenum clusters, the types of the atoms bonded Molybdenum clusters as well as the electronegativity of ligands. The formula calculating bond valences V = ((18-k))/2 is improved to V = ((18-k))/2-ΣΔ, which is applicable to the clusters in which Molybdenum atom have some empty valence orbits and is also good to the clusters containing μ-H except low-halogenates of Molybdenum cluster compounds.
Pages83
Language中文
Document Type学位论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/8390
Collection研究所(批量导入)
Recommended Citation
GB/T 7714
张英. 晶体结构数据库的在线管理及初步应用[D]. 中国科学院研究生院,1989.
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