DFT Study on C-H Amination Reactions Catalyzed by Iron Porphyrin Nitrene Compounds with Different Ni

来源 :中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛 | 被引量 : 0次 | 上传用户:kong26
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  Metalloporphyrin nitrene compounds have been engineered to catalyze C-H amination reactions.Iron as a cheap metal source and two substituent of nitrogen source(R=-CH3 and-SO3H)had been utilized to study how different nitrogen sources affects the process of C-H amination catalyzed by iron porphyrin nitrene.
其他文献
Liquid chromatography coupled with mass spectrometry(LC-MS)has shown great potential in analysis complex samples.However,informative feature detection is still challenge since the electrospray ionizat
多元曲线分辨(Multivariate Curve Resolution,MCR)在二线性数据解析中发挥了重要作用,能够提取来自光谱、质谱、色谱等不同方法测定的复杂体系中纯组分的特征信号及其对应浓度,应用范围涵盖了生物、食品、药品、农业、环境等领域,伴随着新的约束方法的开发和应用,多元曲线分辨有望在这些领域中解决更多实际应用问题[1]。
Second-and third-row transition-metal elements(e.g.Re,Ru,Os,and Ir) have attracted enormous interest due to their attractive photo-physical properties that make them potentially amenable to applicatio
会议
高分子流体区别于小分子流体的一个显著特征就是其在剪切场下的粘度行为。通常情况下,其粘度在弱剪切条件下为常数,而在强剪切条件下则随剪切变强而减小,即著名的剪切变稀效应[1-2]。
该研究工作采用约束背景双线性分解算法对以高效液相色谱方法分离分析的灰色分析体系进行了多元校正研究。针对采用包括约束背景双线性分解算法在内的矩阵校正方法处理高效液相色谱灰色分析体系的固有缺陷,即在相关组分的色谱保留时间重现性较低的情形下多元校正的结果不理想,对约束背景双线性分解算法进行了改进,即将待测组分的浓度与组分的色谱保留时间同时作为优化的参量引入约束背景双线性分解算法,并采用遗传算法优化约束背
Gellan gum is an innovated polysaccharide molecule of non-toxic,microbial,heat and acid resistance gelling material interested by many industries including food,pharmaceuticals,and chemical engineerin
Two kinds of novel carbon nanotubes,namely(N,0)and(0,N)6,6,12-graphyne nanotubes are constructed by rolling up the rectangular 6,6,12-graphyne sheets along two different sides into cylinders.
[Background] Today formulation development still strongly relies on the traditional trial-and-error approach by individual experiences of pharmaceutical scientists,which is laborious,time-consuming an
We introduce a molecular dynamics/quantum mechanics/continuum solvent model(MD/QM/CSM,Ye et al.in Chem.Phys.Lett.,2016,648: 170)1 to investigate the microscopic binding mechanisms of host-guest system
Photoredox catalysis relies on excited-state single-electron transfer(SET)processes to drive unique photochemical reactions.