硅酸盐中Si—O~(br)键与Si—O~(ter)键相对强度的量子化学研究(英文)

用ab-initio法对硅氧烷及硅酸分子的研究指出,在硅酸盐中,由于电子的局域性,体系的总能量可以向结构单元或双中心分割:从而可以得到Si-O~(br)比Si-O~(ter)更稳定。用这些结果可以解释硅酸盐的许多性质。     

绿色化学--21世纪的新科学

论述了绿色化学的涵义及其与环境保护的差异,并从4个方面叙述了绿色化学的研究内容及其进展.另外对原子经济性概念作了简要介绍.认为绿色化学是21世纪的一个新课题,给化学工作者们提供了新的挑战和机遇.     

新型Cu(II)双核配合物的合成、结构表征和量化计算

以二(2-苯并咪唑亚甲基)胺(N3)为配体,合成了一种新型Cu(II)双核配合物作为超氧化物歧化酶(SOD)的模型化合物.采用元素分析、UV和IR光谱进行了表征,应用X射线衍射方法测定了晶体结构,并利用G98W程序在HF/LANL2DZ基组水平上对该双核配合物进行了量子化学计算.晶体结构分析表明,Cu(II)双核配合物的化学式量分子(C42H40N12O17Cl4Cu2)是以4,4′-联吡啶为桥的Cu(II)双核配合物单元,Cu(II)与配位原子形成变形八面体构型,轴向配位氧原子来源于高氯酸根.量化计算所得原子轨道贡献和原子净电荷布居分析结果与晶体结构中的配位情况相符.     

Recent development of organic electron transport materials

This article reviews the recent development of organic electron transport materials applied in the fields of organic photoconductors, light-emitting diodes, field-effect transistors and solar cells. Several technologies for charge carrier mobility measurement are summarized and compared, and a series of basic principles for designing high-performance organic electron transport materials are suggested as well.     

Initial organic geochemical investigation on Late Neoproterozoic-Early Cambrian sediments in the Yangtze region, China

Totally 19 samples of typical Upper Proterozoic-Lower Cambrian sedimentary rocks were collected and analyzed for an organic geochemical investigation. Almost all these rocks have high TOCs, super-maturities and similar biomarker distribution. As an exception, however, the Sinian Nantuo Tillite shows much lower TOCs and little phytane and pristane in comparison with those in other strata, which implies a very faint photosynthetic process, and a restricted euphotic zone and quite limited sunlight within the sedimentary water column during the Sinian glaciation age in the western Yangtze region providing an evidence for palaeo-oceanic environment of the Neoproterozoic Snowball Earth age.     

Isotopic evolution of the terminal Neoproterozoic and early Cambrian carbon cycle on the northern Yangtze Platform, South China

Profound geotectonic, climatic and biological changes occur during the terminal Neoproterozoic and its transition into the early Cambrian. These are reflected in temporal variations of the chemical and isotopic composition of seawater. We are studying a sequence of sedimentary rocks at the Shatan section, northern Yangtze Platform, Sichuan Province of China. This succession comprises, in ascending stratigraphic order, predominantly calcareous sediments of the Sinian upper Dengying Formation and black shales of the lower Cambrian Guojiaba Formation (time equivalent of Niutitang Fm.). Paleoenvironmental setting represents shallow-water shelf deposits. The objective of our study is to provide temporal records for the isotopic compositions of organic and carbonate carbon throughout this time interval. Organic carbon isotope values display a range between -35.8‰ and -30.1‰ with clear stratigraphic variations. Carbonate carbon isotope data vary between -3.5‰ and +0.5‰. These secular variations are interpreted to reflect perturbations of the global carbon cycle, specifically changes in the fractional burial of organic carbon. However, local conditions have further affected the isotopic signals.     

淤泥类软土的应变特征与沉降计算

根据淤泥类软土的压缩模量随深度变化的事实，在理论和实例两方面，探讨分析了现行沉降分层总和法修正系数偏高的原因。     

苯及其氮取代体系的电子结构和性质比较

采用量子化学计算方法讨论了苯及其吡啶、哒嗪、嘧啶、吡嗪 5个分子的几何构型、稳定性和前线分子轨道。得到氮取代使前线分子轨道组成发生变化 ,轨道能级差减小 ,反应活性增加的结果。     

微波辐射相转移催化合成肉桂酸苄酯

采用微波辐射技术结合相转移催化,以肉桂酸和氯化苄为原料在水—氢氧化钾体系中,合成了肉桂酸苄酯。最佳条件为:肉桂酸15.0g,氢氧化钾6.0g,氯化苄16.4mL,PEG-4001.2mL时,微波加热功率400W,反应时间60min,酯收率达90.3%。     

浅谈化学史在有机化学教学中的意义和作用

针对学生在“有机化学”的学习过程中易忘、理解困难这一现象，将化学史教育渗透到教学中，从而可使学生树立远大理想，提高学习兴趣和积极性，同时可以培养学生解决问题的能力。