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首页> 外文期刊>Journal of Molecular Structure >DFT and TD-DFT study of the adsorption and detection of sulfur mustard chemical warfare agent by the C-24, C12Si12, Al12N12, Al12P12, Be12O12, B12N12 and Mg12O12 nanocages
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DFT and TD-DFT study of the adsorption and detection of sulfur mustard chemical warfare agent by the C-24, C12Si12, Al12N12, Al12P12, Be12O12, B12N12 and Mg12O12 nanocages

机译：C-24，C12SI12，Al12N12，Al12P12，Be12O12，B12N12和Mg12O12纳米载体吸附和检测硫芥子化学致力于吸附和检测的DFT和TD-DFT研究

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In the present research, the interaction of sulfur mustard, a chemical warfare agent, with the surface of C-24, C12Si12, Al12N12, Al12P12. Be12O12, B12N12 and Mg12O12 nanocages was studied using the dispersion corrected density function theory (DFT-D3) method. The calculated adsorption energies of sulfur mustard on the surface of the nanocages showed that the Al12N12, C12Si12 and Mg12O12 are useful for the adsorption of the sulfur mustard. The quantum theory atom in molecule (QTAIM) analysis was used to study the nature of interactions of sulfur mustard with the surface of the selected nanocages. Based on QTAIM analysis, the majority of interactions of sulfur and chlorine atoms of sulfur mustard with the surface of the considered nanocages are covalent and quasi covalent whereas the interactions of hydrogen atoms of sulfur mustard with the surface of the nanocages are generally non-covalent. The charge transfer between sulfur mustard and the nanocages as well as chemical quantum descriptors of complexes were calculated using natural bond orbital (NBO) method. The most electron charge transfers from the sulfur mustard to B12N12 nanocage where the S atom of sulfur mustard donor a chemical bond to B atom of the nanocage. The ability of the considered nanocages for detecting sulfur mustard was studied using time-dependent density function theory (TD-DFT) and density of state (DOS) diagram. It is found that the C-24, Al12P12, Be12O12 and B12N12 nanocages are useful sensors for this chemical agent. (C) 2018 Elsevier B.V. All rights reserved.
机译：在本研究中，硫磺芥末，化学战剂与C-24，C12SI12，Al12N12，Al12P12的表面相互作用。使用色散校正的密度函数理论（DFT-D3）方法研究了Be12O12，B12N12和Mg12O12纳米病。硫芥末在纳米表面表面上的计算吸附能显示，Al12N12，C12Si12和Mg12O12可用于吸附硫芥末。分子中的量子理论原子（qtaim）分析用于研究硫磺芥末与所选纳米表面的相互作用的性质。基于Qtai毒分析，硫芥子硫芥子的大多数相互作用与所考虑的纳米载体的表面是共价和准共价，而硫芥子原子与纳米物体表面的相互作用通常是非共价的。使用天然键（NBO）方法计算硫芥末和纳米血管和纳米载体之间的电荷转移以及复合物的化学量子描述符。从硫磺芥末至B12N12纳米的最多的电子电荷转移，其中硫磺芥子汁供体的S原子与纳米图像的B原子的化学键。使用时间依赖性密度函数理论（TD-DFT）和状态（DOS）图密度研究了所考虑的纳米孔来检测硫芥末粉末的能力。发现C-24，Al12P12，Be12O12和B12N12纳米物是该化学试剂的有用传感器。 （c）2018年elestvier b.v.保留所有权利。

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