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首页> 外文期刊>RSC Advances >Molecular structures of Pr@C-72 and Pr@C-72(C6H3Cl2): a combined experimental-theoretical investigation
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Molecular structures of Pr@C-72 and Pr@C-72(C6H3Cl2): a combined experimental-theoretical investigation

机译：Pr @ C-72和Pr @ C-72（C6H3Cl2）的分子结构：组合实验理论研究

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摘要

A novel Pr-based monometallofullerene derivative, Pr@C-72(C6H3Cl2), was successfully prepared and isolated. Its molecular composition was determined by matrix-assisted laser desorption ionization time-of-flight mass spectrometry. The molecular structure of Pr@C-72(C6H3Cl2) was verified as Pr@C-2(10612)-C-72(C6H3Cl2) by combined UV-visible-near-infrared absorption spectroscopy and quantum mechanics characterization, as well as a comparison with the structurally characterized analogue La@C-72(C6H3Cl2). Furthermore, an additional computation indicated that the nonderivatized Pr@C-72 has the lowest-lying structure of Pr@C-2(10612)-C-72, followed by Pr@C-2v(11188)-C-72, which lies only 0.62 kcal mol(-1) above Pr@C-2(10612)-C-72. In addition, the temperature dependence of their thermodynamic distribution was estimated. We also analyzed the charge transfer and orbital interaction between the endohedral Pr atom and the carbon cage as well as the electronic configuration and formal charge state of the encapsulated Pr atom based on the computed quantum mechanics data.
机译：成功制备和分离出一种新的PR基MonometalOfullerene衍生物PR @ C-72（C6H3Cl2）。其分子组合物通过基质辅助激光解吸电离飞行时间质谱法测定。通过组合UV可见近红外吸收光谱和量子力学表征，验证PR @ C-72（C6H3Cl2）的分子结构作为PR @ C-2（10612）-C-72（C6H3Cl2），以及量子力学表征，以及与结构表征La @ C-72（C6H3Cl2）的比较。此外，额外的计算表明，非编辑化的PR @ C-72具有PR @ C-2（10612）-C-72的最低说明性结构，其次是PR @ C-2V（11188）-C-72，其仅位于PR @ C-2（10612）-C-72上方0.62千卡摩尔（-1）。此外，估计其热力分布的温度依赖性。我们还基于计算的量子力学数据分析了Endohedral Pr原子和碳笼之间的电荷转移和轨道相互作用以及封装的PR原子的电子配置和正式充电状态。

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  • 来源
    《RSC Advances》 |2015年第118期|共11页
  • 作者

    Zhao Yan-li; Zhou Qin; Lian Yong-fu; Yu Hai-tao;

  • 作者单位

    Heilongjiang Univ Minist Educ China Key Lab Funct Inorgan Mat Chem Harbin 150080 Peoples R China;

    Heilongjiang Univ Minist Educ China Key Lab Funct Inorgan Mat Chem Harbin 150080 Peoples R China;

    Heilongjiang Univ Minist Educ China Key Lab Funct Inorgan Mat Chem Harbin 150080 Peoples R China;

    Heilongjiang Univ Minist Educ China Key Lab Funct Inorgan Mat Chem Harbin 150080 Peoples R China;

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  • 正文语种 eng
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