Superprismane carbon network as a sensing element for naphthylamine and toluidine molecules based on first-principles perspectives

IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
M. S. Jyothi, V. Nagarajan, R. Chandiramouli
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引用次数: 0

Abstract

Two of the major precursors used in the dye and chemical industries, 2-naphthylamine and o-toluidine were considered to adsorb on hydrogenated superprismane at three different orientations. Based on the formation energy of −6.245 eV/atom, the stable structure of hydrogenated superprismane was ensured; the material was further studied for its electronic properties and the electron distribution. The changes in bandgap energy, adsorption energies, charge transfer analysis, and percent adsorption energy gap were explored for hollow, parallel, and triangle orientation of 2-naphthylamine and o-toluidine on hydrogenated superprismane. The results indicate that the maximum reduction in band gap energy and increased interactions were observed for parallel site orientations. The presence of –NH2, groups in both the target molecules and –CH3 in o-toluidine, offered maximum interactions owing to π electrons of organic moieties and the dipole-dipole interactions. The results confer that the hydrogenated superprismane could efficiently adsorb 2-naphthylamine and o-toluidine molecules.

基于第一性原理的超棱镜碳网络作为萘胺和甲苯胺分子的传感元件
在染料和化学工业中使用的两种主要前体,2-萘胺和邻甲苯胺,被认为可以在三个不同的方向上吸附氢化超棱柱烷。基于- 6.245 eV/原子的形成能,保证了氢化超棱镜的稳定结构;进一步研究了该材料的电子性能和电子分布。研究了2-萘胺和邻甲苯胺在氢化超棱镜上的中空取向、平行取向和三角形取向的带隙能、吸附能、电荷转移分析和吸附能百分率的变化。结果表明,平行位取向能最大限度地降低带隙能量,增加相互作用。靶分子中的-NH2基团和邻甲苯胺中的-CH3基团的存在,由于有机基团的π电子和偶极子-偶极子相互作用,提供了最大的相互作用。结果表明,加氢的超正己烷能有效吸附2-萘胺和邻甲苯胺分子。
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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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