Mechanistic Insights on the full hydrogenation of pyridine catalyzed by the lewis acid C6F5(CH2)2B(C

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户:yesky556
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
The reaction mechanism for the full hydrogenation of 2-phenyl-6-methyl-pyridine catalyzed by the Lewis acid C6F5(CH2)2B(C6F5)2 was investigated in detail by density functional theory calculations.
其他文献
While the catalytic transformation of cellulose to glucose by functionalized ionic liquids(ILs)has been achieved successfully under mild conditions,the insight into the fundamental molecular mechanism
会议
A metal-free polymeric photocatalyst,graphitic carbon nitride(g-C3N4),exhibits a good photocatalytic performance for hydrogen or oxygen production via water splitting under visible-light irradiation[1
We have elucidated a detailed mechanism of the chemical activity of CO dissociation on clean and alkali-doped Fe5C2(111) surface for the first time.
会议
The oxygen-transfer reactions of N2O and H2 catalyzed by IrOn+(n=0-2) incorporates two possible reaction pathways along with quintet and triplet states.
会议
The MD simulation followed by multiscale modelling was performed to explore the conformational properties of SyrB2 halogenase and to elucidate the mechanism of selective halogenation.
会议
The β-chloride elimination or β-hydrogen elimination usually undergoes a ligand dissociation process(Scheme 1,Path A) in an organometallic textbook.
会议
The electronic chemical potential μ and the chemical hardnessη are the two most important global reactivity indexes related with the response of an electronic system to the transference of electronic
会议
There have been emerging interests in organic thermoelectric(TE) properties.The role of chemical doping has been found to be one of the most successful strategies to optimize the TE properties.
会议
In view of their thermal stability and electric properties,difluorodisulfane(FSSF) and thiothionylfluoride(S=SF2) are considered to be potential insulting gases for SF6 replacement in the GIS electric
会议
The basic papers of Ewald type algorithms(e.g.Particle Mesh Ewald techniques) have been cited more than 10000 times in the past decade and hence Ewald sum with the tinfoil boundary condition has been
会议