计算化学数据与图形在普通化学教学中的运用

鉴于近化学类的非化学专业院系较少开设物理化学和结构化学课程,他们接触到的计算化学知识十分有限,通过对普通化学教学过程中适当引用一些计算化学的模拟研究内容,有利于开拓学生的视野,调动学生学习积极性,更新普通化学教学内容,培养大学生的思维能力,从而提高教学质量。厦门大学校级教改项目(201718

基于MD_Nastran的双卡套管接头性能分析

双卡套管接头各组件形成密封的过程是典型的边界条件高度非线性问题。文中基于Md_nASTrAn的SOl600模块对某型12MM内径的双卡套管接头进行了隐式非线性分析,确定了该型双卡套管接头形成有效密封后各组件的应力大小、应力分布等关键性能参数,为该型双卡套管接头的改进和后续研发提供了有益的参考

控制肝脏组织发育、再生重塑与大小的关键蛋白质机器

肝脏损伤、功能衰竭及肝癌等疾病是我国重大健康问题,它们的发生发展与肝脏再生重塑及大小调控异常密切相关。针对肝脏发育、再生及大小控制机理的基础研究对于解决上述重大肝脏疾病的临床需求具有重要意义。前期研究发现Hippo信号通路在调控细胞增殖及分化、干细胞命运等方面起着关键作用,而Hippo通路的失调可导致肝脏等器官发育和大小异常,严重影响受损组织再生与重塑,或导致肿瘤迅速发生。本项目拟以肝脏为研究对象,聚焦Hippo相关信号网络如何感知器官大小并适时调控细胞生长、分化与死亡以实现器官发育、再生重塑和器官大小控制这一关键科学问题,整合基础、临床、药学领域的先进研究技术,拟通过基因编辑、内胚层干细胞肝向分化、肝细胞移植和肝脏重建、肝脏损伤修复等模型、临床病理分析、蛋白结构解析和靶向药物设计等方法,深入探讨该通路失控导致肝脏发育异常、再生重塑障碍、癌症发生的致病机理,并提出靶向干预新策略。控制肝脏组织发育、再生重塑与大小的关键蛋白质机器(2017YFA0504500

C70苄基衍生物的合成及其在钙钛矿太阳能电池中的应用

富勒烯及其衍生物具有高的电子传输效率,是倒置平面异质结钙钛矿太阳能电池器件中优异的电子传输层材料（electron transport materials, ETMs）。其中,富勒烯C70通常存在众多的异构体产物,通过常规的手段难以实现有效分离,故关于结构明确的富勒烯衍生物对钙钛矿太阳能电池的影响,目前尚缺乏系统的研究和理解。本文基于对一种结构明确的C70衍生物2,5-（PhCH2）2C70的成功合成和分离,并将其作为电子传输材料构建平面异质结倒置太阳能电池器件,最终实现了12.77%的光电转换效率,通过对富勒烯衍生物中分子的晶体结构堆积的研究,分析富勒烯衍生物结构对钙钛矿太阳能电池器件性能的影响。该工作对于拓展和丰富富勒烯衍生物在钙钛矿电池中的应用有着重要的意义。国家重点基础研究发展计划(973计划)(2014CB845601,2015CB932301);;\n国家自然科学基金(21771152,21721001,21390390,51572231,21701134);;\n福建省科技厅高校产学合作项目(2016H6023);;\n中央高校基本科研业务费(20720170028,20720160084

High LUMO energy level C60(OCH3)4 derivatives:Electronic acceptors for photovoltaiccellswithhigheropen-circuitvoltage

E-mail Addresses: [email protected] regioselective C-60(OCH3)(4) derivatives, C-60(OCH3)(4)-PCBM (a methanofullerene derivative of C-60(OCH3)(4), PCBM=[6,6]-phenyl-C-61-butyric acid methyl ester) and C-60(OCH3)(4)-APCBM (an aziridinofullerene derivative of C-60(OCH3)(4)) were synthesized from C60Cl6 and used as acceptor for polymer solar cells. Revealed by cyclic voltammetry, the LUMO energy levels of C-60(OCH3)4-APCBM and C-60(OCH3)(4)-PCBM are 0.2 and 0.3 eV higher than that of PCBM, respectively. For the polymer photovoltaic cells with fullerene (PCBM, C-60(OCH3)(4)-APCBM or C-60(OCH3)(4)-PCBM) acceptor in combination with poly(3-hexylthiophene) (P3HT) donor, the open-circuit voltage is increased from 0.58 V (for PCBM) to 0.63 V (for C-60(OCH3)(4)-APCBm) and 0.72 V (for C-60(OCH3)(4)-PCBM). The higher open-circuit voltages are reasonably attributed to the higher LUMO levels of the C-60(OCH3)(4) derivatives because of four electron-donating methoxy groups attached. The photovoltaic performance of C-60(OCH3)(4)-PCBMbased device is higher than that involving C-60(OCH3)(4)-APCBM, largely due to the structural changeability of C-60(OCH3)(4)-APCBM resulting from the rotatable N-C bond bridge therein. This work demonstrates that fullerene derivatives with higher LUMO level can be functionalized from multiaddition of electron-donating groups, and exemplifies that photovoltaic performances of fullerene-based solar cells are sensitive even to trivial bridge between functional group and fullerene core. (C) 2012 Elsevier B.V. All rights reserved .National Nature Science Foundation of China U1205111 21031004 21021061 J1210014 20923004 National Basic Research 973 Program of China 2011CB93590

1,2,3,5,6,7,8,9-octachlorocyclopenta[def]phenanthren-4-one

通讯作者地址: Huang, RB (通讯作者), Xiamen Univ, Dept Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China 地址: 1. Xiamen Univ, Dept Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China 电子邮件地址: [email protected] title compound, C15Cl8O, was separated from the products of a solvothermal reaction of metallic sodium and carbon tetrachloride in air in a pressured autoclave. The molecule is bisected by a crystallographic mirror plane and has essentially C-2v symmetry

Synthesis, separation, and characterization of fullerenes and their chlorinated fragments in the glow discharge reaction of chloroform

通讯作者地址: Zheng, LS (通讯作者), Xiamen Univ, Dept Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China 地址: 1. Xiamen Univ, Dept Chem, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R ChinaFullerenes and various chlorinated carbon clusters were synthesized via the glow discharge reaction using chloroform vapor as starting reactant. High-performance liquid chromatography combined with ultraviolet spectrometry and mass spectrometry (HPLC--UV--MS) was developed for separation and characterization of the reaction products, comprising C-60 and C-70 fullerenes, amorphous carbon, and more than 50 chlorinated carbon clusters, which molecular formulas were determined from their special isotopic patterns. The formation of fullerenes and amorphous carbon in the glow discharge reaction of chloroform was found to involve different systems of chlorinated carbon cluster intermediates. The correlation provides insight into the formation of fullerenes and the other carbon clusters

Bis(pentachlorophenyl) disulfide

通讯作者地址: Zheng, LS (通讯作者), Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China 地址: 1. Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China 2. Univ Malaya, Dept Chem, Kuala Lumpur 50603, MalaysiaThe molecule of bis(pentachlorophenyl) disulfide, (Cl5C6)(2)S-2, lies on a twofold axis; the phenyl rings are twisted by 19.2 (1)degrees and the C-S-S-C torsion angle is. 82.8 (2)degrees. The crystal packing is dominated by weak Cl...Cl contacts of 3.5-3.7 Angstrom

Facile and straightforward synthesis of superparamagnetic reduced graphene oxide–Fe3O4 hybrid composite by a solvothermal reaction

E-mail Addresses: [email protected] superparamagnetic reduced graphene oxide-Fe3O4 hybrid composite (rGO-Fe3O4) was prepared via a facile and straightforward method through the solvothermal reaction of iron (III) acetylacetonate (Fe(acac)(3)) and graphene oxide (GO) in ethylenediamine (EDA) and water. By this method, chemical reduction of GO as well as the formation of Fe3O4 nanoparticles (NPs) can be achieved in one step. The Fe3O4 NPs are firmly deposited on the surfaces of rGO, avoiding their reassembly to graphite. The rGO sheets prevent the agglomeration of Fe3O4 NPs and enable a uniform dispersion of these metal oxide particles. The size distribution and coverage density of Fe3O4 NPs deposited on rGO can be controlled by varying the initial mass ratio of GO and iron precursor, Fe(acac)(3). With an initial mass ratio of GO and Fe(acac)(3) of 5:5, the surfaces of rGO sheets are densely covered by spherical Fe3O4 NPs with an average size of 19.9 nm. The magnetic-functionalized rGO hybrid exhibits a good magnetic property and the specific saturation magnetization (M-S) is 13.2 emu g(-1). The adsorption test of methylene blue from aqueous solution demonstrates the potential application of this rGO-Fe3O4 hybrid composite in removing organic dyes from polluted water.National Key Basic Research Program of China 2013CB933901 National Natural Science Foundation of China 21171140 21021061 21031004 U1205111 Fundamental Research Funds for the Central Universities 2011121013 2012121020 NFFTBS J103041

From Self-Assembled Microspheres to Self-Templated Nanotubes: Morphologies and Properties of Sulfur-Bridged Fluoranthene-Based Organic Materials

The inability to controllably synthesize organic nanomaterials with desired morphologies and properties is a major barrier that prevents the scientific development of organic nanomaterials. A controllable method by means of adjusting the solubility of organic reactant has now been applied to Construct sulfur-bridged fluoranthene-based materials with desired spherical or tubular morphologies, based on the Williamson type of reaction starting from perchlorinated fluoranthene and disodium salt of 2,5-dimercapto-1,3,4-thiadizaole. A disubstituted fluoranthene derivative is proved as the basic building block for the organic materials by the data of mass spectrometry, X-ray photoelectron spectroscopy, as well as crystallography. Through quenching the intermediates toward the fluoranthene-based microspheres or nanotubes, the routes of self-assembly via a vesicle pathway and self-template from perchlorinated fluoranthene rods are proposed for the growth of the microspheres and the nanotubes, respectively. The proposed routes can be extended for synthesis of other aromatic molecular materials with controllable morphologies. On the basis of the reaction with thiol groups retained on the surface of the as-synthesized materials, functional groups or noble metal nanoparticles have been facilely linked to the fluoranthene-based materials for potential applications. Morphology-dependent properties of the fluoranthene-based materials have been demonstrated, on the basis of the experimental evidence about strong near-infrared absorption exhibiting in the microspheres but lacking in the nanotubes.The National Natural Science Foundation of China (Grant 20525103, 20721001, and 20531050) and the 973 Program (Grant 2007CB815301)