P-6(7/2)-excited-state decay mechanism and energy-transfer processes in KMgF3 : Eu2+ and KMgF3 : EuX (X = Gd, Ce, Cr)

A four-level decay model in KMgF3:Eu2+ is proposed. The decay profiles of the P-6(7/2) excited state of Eu2+ are biexponential, and the physical implication of each term in the fit equation responsible for the model is interpreted. The evidence obtained spectroscopically for supporting the model is presented. A new method to study energy transfer between Eu2+ and X3+ in KMgF3:Eu-X (X = Gd, Ce, Cr) is established on the basis of the proposed model.

近期在植物群落生态研究上的进展

该成果为多年对植物群落生态学研究的论文汇编。植物群落生态学是植物学的分支学科，学科的基础研究具有重大的现实意义和广阔的应用前景，尤其森林植被的恢复、生态环境的改善、全球变化的对策等均极大地依赖于植物群落生态学理论的指导。该成果提出群落生态学一些新理论和群落结构和动态定量化和模型化描述的一些新方法，对发展学科理论和完善学科体系具有重要的意义。理论方面：1、完善了群落波动理论，解释植物群落波动的性质指出森林群落波动的生态学原因、特性和类型；2、提出植物群落边缘效应理论，阐明了植物群落边缘效应的机理、性质、强度和类型，以及边缘效应理论的应用；3、提出植物群落动态的干扰体系理论，阐明其内容和范畴，定义了人类干扰体系的几个主要概念，阐明干扰的现象和性质，区分人类干扰和人类破坏的界线；4、完善群落组织结构理论，指出其结构概念是在群落水平上衡量各种群的综合组成结构，提出可定量测度的综合指标。方法方面：1、提出森林群落稳定性测度的方法；2、拟合群落均匀度测定公式；3、建立多种群生态位重叠测定公式、修正种间联结测定公式并阐明其与取样方法；5、提出马尔柯夫线性模型的非线性分解；6、提出边缘效应经度测定公式；7、建立群落波动强度测定公式；8、建立森林生态系统动态模拟计算机软件；9、建立植被生态学数据分析软件；10、进行南亚热带森林群落种群生物量和生产力测定。成果达国际先进水平，部分达国际领先水平。

Polychlorinated dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs) in surface sediment and bivalve from the Changjiang Estuary, China

Surface sediments and bivalves were collected from the Changjiang Estuary in December 2003 and November 2004, respectively. Polychlorinated dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs) in these samples were measured with high-resolution chromatography (HRGC)/High Resolution Mass Spectrometer (HRMS). The concentrations of total PCDD/Fs and toxic equivalent (TEQ) were 169.83 +/- 119.63 and 0.81 +/- 0.36 pg/g dry weight (dw) in sediments, and 580.33 +/- 240.17 and 7.24 +/- 3.65 pg/g dw in bivalves. The homolog compositions of PCDD/Fs were similar among samples, the most abundant congener was octa-chlorinated dibenzo-p-dioxin (OCDD) and then octa-chlorinated dibenzofuran (OCDF) and 1,2,3,4,6,7,8-hepta-chlorinated dibenzo-p-dioxin (HOCDD). The herbicide pentachlorophenol (PCP) and sodium pentachlorophenol (Na-PCP) were proved the main source of PCDD/Fs in this area.

解集GCM输出模拟黄土塬区土壤水分平衡的潜在变化

壤水分平衡对气候变化存在着响应,在全球变化的大背景下,研究土壤水分的可能变化是气候变化影响评估中非常重要的一项内容。目标是利用经验统计方法解集GCM网格逐月的降水和温度数据,并使用建立的气候变化情景作为WEPP的输入文件评估黄土高原王东沟流域2010～2039年土壤水分平衡(土壤水分、蒸发、渗漏和蒸腾)的可能变化。结果表明,3种情景预测2010～2039年王东沟流域年均降水可能增长1.8%～17.5%,年最高温度和最低温度分别可能增长0.5～0.9℃和2.0～2.3℃。作物蒸腾变化主要在4～6月份,土壤蒸发变化主要发生在7～9月份;作物蒸腾年均变化-5%～19%,土壤水分年均变化-4%～4%,土壤蒸发年均变化-7%～7%,均为A2a减少,B2a和GGal增大;A2a的土壤水分渗漏增长最大,GGal次之,B2a基本不变。这些结果表明气候变化及其导致的作物生长变化对土壤水分平衡存在重要的影响。

6,7,8,9-Tetrahydro-5H-pyrido[2,3-b]azepine-5,8-dione: a hydrogen-bonded dimer structure

In the title compound, C9H8N2O2, two crystallographically independent molecules form a dimer structure, in which two N-H center dot center dot center dot N hydrogen bonds generate an intermolecular R-2(2)( 8) ring.

Phase transition temperature of HPT(2,3,6,7,10,11-hexa-n-pentyloxytriphenylene) from molecule dynamic simulation

Molecule dynamics simulation was used on HPT(2,3,6,7,10,11-hexa-n-pentyloxytriphenylene), which is a discotic Liquid crystal. From analyzing the energy and displacement varying with the temperature, the phase transition temperature of PM6MPP can be predicted. The deviations of T-g, T-m and T-i due to the MD time scale are small enough that it should be possibly used to predict the material properties especially when more powerful computers are available.

Structure and Conformation of 2,3,6, 7,10,11-hexakispentyloxytriphenylene by TEM and Computer Simulation

Experimental electron diffraction patterns and high resolution images were used to determine the space group and unit cell dimensions of 2,3,6,7,10,11-hexakispentyloxytriphenylene. Subsequently the molecular conformation was calculated by energy minimized package in Cerius2. Using this method, we got the HPT crystal structure: space group: P6/mmm; lattice type: hexogonal; the lattice parameters are a = b = 20.3 angstrom, c = 3.52 angstrom, = = 90 degrees, = 120 degrees. The core of HPT is not perpendicular to the column. The angle between a axis and HPT core plane is 9 degrees which cannot be seen in b-c projection. The simulated ED patterns and HREM images are good agreement with the experimental ED patterns and HREM images.

(+/-)-7,7,9,9-Tetramethyl-2,3 : 4,5-dinaphthol,6,8-trioxa-7,9-disilacyclonona-2,4-diene

The title compound, C24H24O3Si2, is a twofold symmetric silicocrown ether with the two dimethylsilyl groups attached to the O atoms of 1,1'-bi-2-naphthol, and bridged by another O atom.

Structure and order of the discotic compound 2,3,6,7,10,11-hexakispentyloxytriphenylene as revealed by diffraction and molecular simulation studies

The aggregate structure of the discotic compound 2,3,6,7,10,11-hexakispentyloxytriphenylene (HPT) was studied both for the crystalline state and the liquid crystalline state by using electron crystallography and a molecular simulation approach. In the crystalline state, HPT was found to adopt an orthorhombic P-2212 space group with cell parameters a = 36.73 Angstrom, b = 27.99 Angstrom and c = 4.91 Angstrom. Molecular packing calculations were conducted to elucidate the molecular conformation and mutual orientational characteristics in the different states. Phase transitions and relationships are discussed from a structural point of view.

Effect of alkyl group length on the conductivity in the 2,3,7,8,12,13,17,18-octakis(alkyl-thio)tetraazaporphyrins and redox properties of the metallooctakis(hexyl-thio)tetraazaporphyrins

A series of 2,3,7,8,12,13,17,18-octakis(alkyl-thio)tetraazaporphyrins (H(2)OATTAP) with different alkyl chain lengths have been synthesized. Cyclic voltammetry and differential pulse voltammetry have been used to investigate the effect of the controlled lengths of the eight peripheral thioether tails on the redox behavior of the molecules. The electrochemical reduction of octakis(hexyl-thio)tetraazaporphyrins, MOHTTAP (where M = Cu, Ni), was studied in 1,2-dichloroethane at a platinum electrode. The Cu derivative was oxidized in one single-electron-transfer step to yield a pi-cation radical and reduced in three single-electron-transfer steps to yield a pi-anion radical, dianion and trianion, respectively. For the Ni derivative, electron transfer reactions involving both the central metal atom and the macrocyclic ring were observed. Electron transfer pathways are proposed based upon voltammetric and in situ spectroelectrochemical results.

Electrochemical and in situ spectroelectrochemical behavior of 2,3,7,8,12,13,17,18-octakis(hexyl-thio) tetraazaporphyrin (H(2)OHTTAP) and (Zn(II)OHTTAP)

The characterization of free base porphyrin 2,3,7,8,12,13,17,18-octakis(hexyl-thio) tetraazaporphyrin (H(2)OHTTAP) and its zinc(II) complexes [Zn(II)OHTTAP] containing eight thioether groups at the beta -pyrrole positions of the macrocycle was reported. Results obtained by cyclic voltammetry and differential pulse voltammetry indicated a five-electron reduction in five steps for each complex. They were oxidized in two single-electron-transfer steps to yield pi -cation radicals and dications and reduced in three single-electron-transfer steps to yield pi -anion radicals, dianions and trianions, respectively. The redox property of H(2)OHTTAP was unusual as compared to porphyrins (PPs) and phthalocyanines (Pcs). Each process was monitored by in situ thin-layer spectroelectrochemistry, which indicated that only the Ligand was electroactive. The existence of the eight hexylthio groups was responsible for the intrastack interactions and enhanced intracolumnar and intercolumnar electron motions, resulting in improved conductivity. Copyright (C) 2001 John Wiley & Sons, Ltd.