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An exceptional functionalization of doped fullerene observed via theoretical studies on the interactions of sulfur-doped fullerenes with halogens and halides

机译：通过对卤素和卤化物相互作用的理论研究观察掺杂富勒烯的特殊功能化

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摘要

This work reports the study on the interactions of sulfur-doped fullerenes with halogens and halides (except iodine and iodide) to obtain a deep understanding of such interactions for employing them in possible applications such as sensors and surface adsorption. The omega B97XD DFT code has been utilized in this study to obtain adsorption energies in the gas phase and solvent. The energy outcomes showed good results for adsorption in both gas and solvent (using the PCM model). However, the gas phase interactions are more thermodynamically favorable. The formation of halide complexes releases more energy than the formation of halogen complexes and the strongest interaction belongs to the interactions of disulfur-doped fullerenes with halides. Donor-acceptor transitions are mostly affected by sulfur doping, which made the C-S bond an auxiliary tool for the absorption process. Density of state (DOS) plots demonstrate the enhanced modification of conductivity properties upon sulfur-doping on fullerene structures. Electron densities and their Laplacians at bond critical points (BCPs) of interaction sites, NCI calculations and further visualizations clearly prove the existence of these interactions. It is worth noting that, in some cases, some observations like the partial functionalization of fullerene was seen and these observations were proven via QTAIM, NCI and energy data. In these cases, the stable and thermodynamically favorable cation of the halogenated doped fullerene (along with X-3(-) as the counter ion) could be produced from the interaction of double-doped fullerene with two molecular halogens.
机译：这项工作报告了对卤素和卤化物（碘和碘除外）的硫磺掺杂富勒烯相互作用的研究，以获得对在可能的应用中采用这种相互作用的深刻理解，例如传感器和表面吸附。本研究中已使用OMEGA B97XD DFT代码，以获得气相和溶剂中的吸附能量。能量结果表明，在气体和溶剂中吸附的良好结果（使用PCM模型）。然而，气相相互作用更热力良好。卤化物复合物的形成释放比卤素复合物的形成更多的能量，并且最强的相互作用属于与卤化物的无掺杂富勒烯的相互作用。供体受体过渡主要受硫掺杂的影响，这使得C-S键成为吸收过程的辅助工具。状态密度（DOS）图证明了在富勒烯结构上硫掺杂时的导电性质的增强改性。电子密度及其Laplacians在相互作用地点的键关键点（BCP），NCI计算和进一步可视化清楚地证明了这些相互作用的存在。值得注意的是，在某些情况下，看到一些观察结果，如富勒烯的部分官能化，并通过Q值，NCI和能量数据证明这些观察。在这些情况下，可以从双掺杂富勒烯与两个分子卤素的相互作用产生卤化掺杂富勒烯的稳定和热力学良好的阳离子（以及X-3（ - ）作为反离子的相互作用产生。

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  • 来源
    《RSC Advances》 |2015年第68期|共11页
  • 作者

    Saadat Kayvan; Tavakol Hossein;

  • 作者单位

    Isfahan Univ Technol Dept Chem Esfahan 8415683111 Iran;

    Isfahan Univ Technol Dept Chem Esfahan 8415683111 Iran;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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