Theoretical Studies on Uranium-Iron Triple-Bonded UFe(CO)3-and OUFe(CO)3-Complexes

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:guoxxjie
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
  Understanding of actinide multiple bonding is vital in f-element chemistry.While actinide-containing metal-ligand multiple bonds are known,actinide-transition metal multiple bonds are extremely rare.
其他文献
  在半导体材料的研究中,硅材料由于具有独特的性质,仍然被广泛的研究并处于前沿领域之中。其中,纳米级别的多晶硅结合了非晶硅和晶体硅的优点,具有更加良好的性质,如提高了材料
  Oxazolines are found to exhibit enantioselective [4+2] and [4+4] photocycloaddition reactions in synthesizing polyheterocyclic ketones; but,the atomistic re
会议
  The chemistry of lanthanides is dominated by the low-valent+Ⅲ or+Ⅱ oxidation states due to the chemical inertness of the 4f valence electrons.Until recent
会议
  Ethanol Decomposit ion on Pt(100)sur face and Pt-Rh(100)bimetallic sur face was invest igated using density funct ional theory(DFT)computat ions.The act iva
会议
  Hartree-Fock 自洽场(HF-SCF)方法是从头算量子化学的核心方法,其中双电子积分求解为HF-SCF 计算的决速步骤。
  现在主流的绝热态电子结构理论包括波函数理论和密度泛函理论(DFT)。波函数理论,为达到足够精度,必须使用多组态方法,计算量巨大。密度泛函理论计算量低,但由于缺乏静态相关,
  To date,the conjugated backbones of photoactive materials for organic solar cells are almost all based on aromatic moieties.In sharp contrast,the researches
会议
会议
  Non-fullerene small molecule acceptors have been developing rapidly recent years.Here,we focus on a promising class of non-fullerene acceptors(NFAs),which a
会议
  Oxidation state is one of the key concepts in chemistry.The distribution of the known highest oxidation state of 3d-transition metals reveals a tendency of