铑复合物催化重氮乙酸酯与甲亚胺[3+3]环加成反应机理的理论研究

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:wangyu1221
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
其他文献
会议
  Ultraviolet Photoelectron Spectroscopy(UPS)is widely used experimental tools to determine the electronic polarization of organic solids by measuring the dif
会议
  Using density functional theory(DFT),we have investigated the conversion of propane to propyl trifluoroacetate catalyzed by five kinds of(bis-2BB)PdBr2 comp
会议
  Nickel phosphides(Ni2P)have emerged as the high-efficient,stable and earth-abundant electrocatalysts for hydrogen evolution reaction(HER).1-4 Recently,metal
会议
  The solvated supermolecular approach,i.e.,block-localized wavefunction coupled with polarizable continuum model(BLW/PCM),is proposed to calculate molecular
会议
  The frustrated Lewis pairs(FLPs),a kind of novel metal-free catalysts for activating a broad range of small molecules[1-4],are limited in homogeneous molecu
  我们将基于Zhu-Nakamura 全局(GS)跃迁概率算法[1]的面跳跃轨线动力学模拟在Newton-X 软件包中进行了程序化实现。新的全局算法不依赖动力学时间步长且勿需非绝热耦合矢
  采用与非共价相互作用相关的S66[1]、S22B[2]和L7[3]数据库测试了双杂化密度泛函DSD/DOD-PBEP86-NL[4-7]的基组效应。计算结果表明,aug-cc-pVQZ、cc-pV5Z 和cc-pV6Z 基组
  The switching behavior of butadienimine molecule with two tautomeric forms sandwiched between different graphene nanoribbons(GNRs)electrodes are investigate
会议
  N-heterocyclic carbene(NHC)is very important Fischer carbene,which the lone pair electron in the HOMO of NHC locates at the single carbon atom.In contrast,t
会议