用于燃烧反应机理构建的极小反应网络方法——芳香烃燃烧

基于极小反应网络(MRN)方法,在燃烧机理的化学分辨率(化学物种数)确定的条件下,构建了极小反应网络的苯、甲苯、乙苯和丙苯通用复杂燃烧反应机理,机理分别由22个物种和35个反应、 27个物种和42个反应、 32个物种和58个反应以及36个物种和68个反应组成.建模方法是在极小网络C3机理基础上增加5个物种和14个反应构建苯燃烧机理,增加7个物种和15个反应得到甲苯燃烧机理;在苯燃烧机理基础上增加4个物种和8个反应构建乙苯燃烧机理,增加3个物种和7个反应得到丙苯燃烧机理.各个机理均采用Arrhenius方程的双参数形式(A, E)描述反应的速率常数.通过点火延迟时间和层流火焰速度的动力学模拟与实验结果的对比,验证各个燃烧反应机理的可靠性和实用性.     

D-甘露糖肟混价铜(Ⅰ/Ⅱ)配合物的合成与配位机理

合成了D-甘露糖肟的混价四核铜配合物,通过元素分析、红外光谱、热分析和X射线光电子能谱等技术对配合物进行了表征及结构分析。结果表明,配合物分子中包含2个Cu(Ⅱ)原子和2个Cu(Ⅰ)原子,其中1个Cu(Ⅱ)与2分子配体肟基的2个N原子和2个羟基O原子配位,另1个Cu(Ⅱ)与1分子配体上的1个羟基O原子和1个解离羟基O-配位,与另1分子配体的1个羟基O原子和肟基的1个N原子配位,每个Cu(Ⅰ)与2个糖肟骨架上的2个羟基O原子和1个OH-配位,4个铜离子通过3个去质子化的配体桥连成链。OH-的加入是配合物形成的关键。     

天津市重点实验室建设情况统计

截止到2012年11月底,天津市有国家重点实验室7个,企业国家重点实验室1个,科技部省部共建国家重点实验室培育基地2个,国家工程实验室3个,国家部委级重点实验     

全二维气相色谱-飞行时间质谱法分析广藿香浸膏中挥发性有机物

应用全二维气相色谱-飞行时间质谱法(GC×GC-TOFMS)分析广藿香浸膏的挥发性有机物。采用超临界CO2流体萃取广藿香样品获得广藿香浸膏,浸膏经分子蒸馏分离,所得的轻馏分经GC×GC-TOFMS分析。二维色谱由Rxi-5sil MS柱和Rtx-200柱串联而成,通过TOFMS软件结合质谱分析对化合物进行定性定量分析。分析得到匹配度大于750的组分有323个,含量占总量的89.45%,其中酮类67个、醇类52个、烯类40个、酸类37个、烷类36个、酯类34个、醛类17个,其它类40个。相对含量大于0.1%的组分69个,其中相对含量大于1%的组分11个,广藿香酮和广藿香醇为主要成分,质量分数分别为21.75%和18.93%。     

UPLC-Q-TOF-MS/MS法分析栾樨叶的化学成分北大核心CSCD

采用超高效液相色谱-四极杆-飞行时间高分辨质谱(UPLC-Q-TOF-MS/MS)对栾樨叶的化学成分进行定性分析。栾樨叶提取液经Waters UPLC BEH C_(18)柱(2.1 mm×100 mm,1.7μm)分离,以乙腈-0.1%甲酸水溶液为流动相进行梯度洗脱,正、负离子模式下采集得到基峰色谱图。通过质谱数据库、化合物质谱裂解规律,并结合相关文献及对照品的保留时间与质谱信息,从栾樨叶中共鉴别出52个化学成分,包括2个香豆素类,15个黄酮类,16个苯丙素类,5个生物碱类,5个脂肪酸类,3个有机酸类,3个氨基酸类,1个酚酸类和2个其他类化合物,其中23个成分为栾樨叶中首次报道,11个化合物经对照品验证。该方法准确、可靠、高效,适用于栾樨叶化学成分的快速鉴定,可为栾樨叶的药效机制研究及临床应用提供依据。     

新建本科院校化学师范专业人才培养模式的探索

韶关学院化学师范本科专业以培养应用型粤北山区中学化学教师为目标定位,通过优化重组相关的专业课程体系,创建基础与专业、综合与设计、科学探究与创新实验教学平台,构建了“1个核心、2个导向、3个凸显、4个结合、5个一体、6个共同、7个适应”的人才培养模式,完成了师范生培养与中学化学教学的无缝对接,实现了教师职前师范教育与职后教育培训一体化.     

基于药物数据报道数据库的虚拟组合片段库构建

对药物数据报道数据库中142553个药物分子进行统计分析, 提取得到了这些药物分子的共同结构特征. 根据药物分子的结构特征将其拆分为环结构、侧链和连接子, 共整理得到32017个片段结构, 其中环结构13642个、侧链10076个、连接子8299个. 为更好地指导全新药物设计, 利用拆分片段构建了三个虚拟组合片段数据库: 用环结构和侧链组合方式构建了药效基团库, 含有34244个片段; 用环结构的刚性特点构建了基本骨架库, 含有片段13574个; 直接利用连接子构建了连接片段库, 含有连接片段8051个. 库中所有片段都经过能量优化, 均具有合理的构型和构象, 可以用于虚拟组合库的构建和全新药物设计.     

二维层状异核金属配合物Nd_2Zn_3(EDTA)_2(H_2O)_(11)·12H_2O的合成和结构

合成并表征了一个新的二维异核金属配位高分子Nd2 Zn3(EDTA ) 2 (H2 O ) 11·12H2 O。每个Nd3 离子通过 3个羧酸桥联 3个不同的Zn2 离子 ,而每个Zn2 连接两个Nd3 ,组成 1个含有 6个稀土离子及 6个过渡金属的大环 ,环联在一起形成 1个二维的层。层间进一步由氢键联成三维网络。     

Krebs型锑钨酸盐Na10[Sb2W20Co2O70（H2O）6]·34H2O的合成、结构及抗肿瘤活性研究

常规水溶液法合成了含钴的锑钨酸盐Na10[Sb2W20Co2O70(H2O)6].34H2O(1).单晶X-射线衍射表明,化合物1含2个三缺位的[SbW9]半单元,2个半单元通过2个WO3簇和2个CoO2簇相连.2个WO3簇和2个CoO2簇形成了1个四金属夹心带,2个WO3簇位于夹心带的中间,2个CoO2簇位于夹心带的两边,该结构为典型的Krebs型结构.体外抗肿瘤活性实验结果表明,化合物1对2种人体肿瘤细胞系—卵巢癌细胞(SK-OV-3)和肝癌细胞(SMMC-7721)—有明显的抑制活性.     

国家对调味品等食品保质期的规定

1、酒类：瓶装普通熟啤酒保质期为2个月,特制啤酒4个月;瓶装葡萄果露酒为半年。2、饮料类：果汁汽水、果味汽水、可乐汽水,玻璃瓶装保质期为3个月,罐装6个月;果汁玻璃瓶装为6个月。3、罐头类：鱼肉禽类罐装、玻璃瓶装保质期2年;果蔬菜类罐装、玻璃瓶装保质期为15个月;     

Synthesis and characterization of SAPO-11 molecular sieves from alcoholic systems

Summary SAPO-11 molecular sieves were synthesized from aqueous and nonaqueous systems by using different alcoholic solvents and their physicochemical properties were compared. The SAPO-11 samples synthesized from alcoholic systems had larger external surface area, higher Si contents and higher acidity than those of the sample synthesized from the aqueous system. Thereby, loaded with 0.5 wt.%Pt, the resulting Pt/SAPO-11 catalysts synthesized from alcoholic systems exhibited higher catalytic activities and selectivity for n-dodecane hydyroisomerization. Among the catalysts synthesized from alcoholic systems, the Pt/SAPO-11 catalyst synthesized from polybasic alcohol systems possessed the highest catalytic activities.     

Convenient One Pot Synthesis and Antibacterial Evaluation of Some New Mannich Bases Carrying 1,2,4‐Triazolyl Moiety

A series of Mannich bases were synthesized by a three‐component Mannich reaction. The newly synthesized compounds were well characterized by elemental analyses, IR, NMR and mass spectroscopic studies. The potential antibacterial effects of the synthesized compounds were investigated using standard bacterial strains: Gram‐positive and Gram‐negative bacteria. Interestingly, all the synthesized compounds were observed to be promising leads, possessing moderate to significant inhibitory activity as compared to standard.     

汽车空调器压缩机用冷冻机油的研究

采用三氟化硼乙醚 (BF3·Et2 O)催化体系合成较高粘度的环氧丙烷均聚醚 ,观察了不同反应参数对聚醚粘度的影响。同时考察了不同催化剂对聚醚酯性能的影响。结果表明 ,用固体钨硅酸合成的聚醚酯较对甲苯磺酸的性能好     

Optically active polyamidoimides based on amino acids containing cyclohexane fragment

New amino carboxylic acids containing a cyclohexane fragment and an L-leucine or L-valine fragment were synthesized. The reactions of the synthesized amino acids with 4,4′-oxydiphthalic anhydride gave in quantitative yields the dicarboxylic acids, which were converted to the corresponding dichlorides. Low-temperature polycondensation of the synthesized dichlorides with 4,4′-diaminodiphenyl ether yielded optically active polyamidoimides, which are soluble in various organic solvents and exhibit enhanced heat resistance. The structures of the synthesized monomeric compounds and polymers were confirmed by elemental analysis, IR and ¹H NMR spectroscopy, and high-resolution mass spectrometry. Specific rotation angles of the synthesized amino carboxylic acids and polyamidoimides were determined.     

Synthesis and intramolecular heterocyclization of <Emphasis Type="Italic">n</Emphasis>-allylthiocarbamide derivatives of the alkaloids cytisine and anabasine into 1,3-thiazoline derivatives and features of their molecular structures

Allylthiourea derivatives were synthesized from the alkaloids cytisine and anabasine and allylisothiocyanate. 1,3-Thiazoline derivatives were synthesized from them via intramolecular heterocyclization using HCl and heating in a sealed ampul. The structures of the synthesized compounds were proved by IR and PMR spectroscopy, mass spectrometry, and x-ray structure analysis.     

Synthesis of New 1,3‐Benzoxazines from Ketimines and Their Bioevaluation

A new series of 1,3‐Benzoxazines were synthesized from ketimines and triphosgene. The synthesized compounds were characterized by IR, ¹HNMR, and mass spectral data. The synthesized compounds on bioevaluation indicated significant antifungal activity.     

Annealing dependent synthesis of cyto-compatible nano-silver/calcium hydroxyapatite composite for antimicrobial activities

Crystalline hydroxyapatite were synthesized from synthetic/human urine through precipitation which were further doped with silver nanoparticle for effective biomedical application. The aim were to improve overall biological compatibility of the synthesized bone-graft material even in oncogenesis cases. The thermal calcinated material was characterized by several techniques including UV–vis, Laser Raman, Fourier transmittance infrared spectroscopy, X-ray diffraction analysis, Transmission Eelectron microscopy and X-ray fluorescence spectroscopy. The quantitative and qualitative analysis revealed that the synthesized material was highly crystalline and nanosized with majority of silver and phosphate components. The antibacterial, anticancer and invitro cytotoxicity of the synthesized material was evaluated with Escherichia coli, Hela cells and brine shrimp assay, respectively. The brine shrimp assay revealed that the synthesized material is compatible with biological system, whereas anticancer activity showed the application of the synthesized biomaterial in cancer treatment in which antibacterial activity adds more advantage on preventing the bone-graft from microbial attack.     

Surfactant-free fabrication of Cu2O nanosheets from Cu colloids and their tunable optical properties

Novel sheetlike Cu₂O two-dimensional (2D) nanoarchitectures were successfully synthesized via a copper nanoparticle-mediated process for the first time. Uniform and nearly monodisperse Cu nanocolloids were firstly synthesized by disproportionating reaction of Cu⁺ at the surfactant-free ambient conditions, and Cu₂O nanosheets were subsequently synthesized by choosing ethanol solvent agent to limit the oxidized processes of Cu nanocolloids. The synthesized products were systematically studied by X-ray powder diffraction, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and UV-vis absorption spectra. It was demonstrated that the solvent agent of ethanol played key roles in the formation of the as-synthesized nanosheets. By choosing the different solvent agents to limit the oxidized processes, Cu₂O nanospheres and nanocubes can be selectively synthesized accordingly.     

Synthesis and Antitumor Activity of New Substituted Mercapto‐1,2,4‐Triazine Derivatives,Their Thioglycosides,and Acyclic Thioglycoside Analogs

New 1,2,4‐triazine and their derived thioglycoside derivatives were synthesized from 5,6‐diphenyl‐1,2,4‐triazine‐3‐thiol. Furthermore, the corresponding acyclic thioglycoside analogs were synthesized from the corresponding mercapto derivatives and acyclic oxygenated alkyl halides. The newly synthesized compounds were evaluated for their antitumor activity and some of them showed high inhibition activities.     

2-烷硫基-5-苯基亚甲基-4H-咪唑啉-4-酮的合成与表征

用2-硫代-3-正丁基-5-苯基亚甲基4-咪唑啉二酮的-S-烷基化反应合成了2-烷硫基-3-正丁基-5-苯基亚甲基-4H-咪唑啉-4-酮衍生物。探讨了S-烷基化反应的反应条件和所合成化合物的波谱性质。目标产物均为新的化合物，其结构经元素分析，IR，1H NMR和MS确正。