【摘 要】
：
Density Functional Theory(DFT) calculations at IDSCRF-B3LYP/DGDZVP level have been performed to inverstigate the reaction mechanisms and regioselectivities of Nicatalyzed [2+2+2] cycloaddition reactio
【机 构】
：
Faculty of Chemistry and Chemical Engineering,Yunnan Normal University,Kunming 650092,Yunnan,P.R.Chi
【出 处】
：
The 15th ICQC International Congress of Quantum Chemistry(第1
论文部分内容阅读
Density Functional Theory(DFT) calculations at IDSCRF-B3LYP/DGDZVP level have been performed to inverstigate the reaction mechanisms and regioselectivities of Nicatalyzed [2+2+2] cycloaddition reactions between carboryne,alkenes and alkynes in THF solution.
其他文献
Paclitaxel is a broad-spectrum anti-cancer drug by targeting microtubulin.However,multidrug resistant(MDR)makes its clinical application more difficult and results in failure of chemotherapy.Tetrandri
键合型手性固定相因其具有更加广泛的流动相适用范围而受到人们的关注.通过化学键合,所得键合型手性固定相耐溶剂性显著提高.但是,化学键合同时也会对多糖衍生物的螺旋结构带来影响,降低甚至显著降低手性固定相的手性识别能力.键合点越多,往往所得键合型手性固定相拆分能力越差.Ikai等指出当纤维素链上有1-3％个交联点时,所制得的键合型手性固定相才能保持较高的手性识别能.因此,理想的键合方式应该是:在交联点尽
柱芳烃为柱形大环材料,具有疏水性富电子空腔和极性端口,表现出特异的理化性质和主客体选择性.本文对全甲氧基柱[5]芳烃(MP5)作为GC固定相的色谱分离性能进行了研究.采用溶胶凝胶法制备的MP5色谱柱的柱效高(4800塔板数/米),解决了常规方法柱效低、吸附严重的难题.MP5固定相的特异结构和性质使其对不同类型组分表现出多重相互作用，如色散力、π-π、CH-π、π-πEDA、氢键和卤键以及柱芳烃空腔
结合磁性石墨烯(MagG)材料超大比表面、快速磁性分离等特点和葡萄糖特异性亲和糖肽的特点，首次设计合成了磁性石墨烯表面包覆聚（二烯丙基二甲基氯化铵）和纳米金颗粒并修饰葡萄糖的纳米复合材料(MagG/PDDA/Au/Glc)，应用于糖基化肽段的分离富集。大比表面积的磁性石墨烯材料通过聚（二烯丙基二甲基氯化铵）的静电吸附作用负载纳米金颗粒，再结合金—硫键相互作用在材料表面充分修饰了巯基化的葡萄糖，形成
纸喷离子化技术(PSI)因其独有的特点,简单的样品前处理,最环保的样品载体等等,开启了敞开式质谱的新时代.相比于液相色谱法、液相色谱-质谱联用法而言,PS-MS法不仅省时,而且溶剂消耗极低,在中草药的高通量筛选和物种鉴别上潜力无限.本文利用利用纸喷雾离子化技术构建枳实的质谱指纹图谱(Fig.1),并利用Chempattern的主成分分析和聚类分析,成功的将25个批次的枳实与25个批次的青皮(枳实常
随着城市化进程的推进和经济的发展,以细颗粒物(PM2.5)为主要成分的空气污染已成为全国性的环境问题.PM2.5颗粒表面附着大量具有内分泌和代谢干扰效应的内分泌干扰物(EndocrineDisrupting Chemicals,即EDCs),例如重金属、多环芳烃、挥发性有机物等,而且固体颗粒本身也对机体的正常代谢存在显著的影响.本研究利用基于液相色谱／质谱的代谢组学技术，分析经PM2.5悬混液气管
Mercury is a harmful heavy metal due to its volatility,bioaccumulation and neurological toxicity.
Dinitrogen(N2) is the most abundant component in the atmosphere of earth,but its chemical inertness has hampered the utilization of the dinitrogen resource under ordinary conditions.
B4 is an important building block of B-/0/+n clusters [1,2,3],calling for in-depths investigations of its properties.
Full-dimensional quantum dynamics studies of the photodetachment of HCO2- and DCO2- are reported using a wave packet method on an accurate global potential energy surface of the neutral HOCO/HCO2 syst