{"title":"Superprismane carbon network as a sensing element for naphthylamine and toluidine molecules based on first-principles perspectives","authors":"M. S. Jyothi, V. Nagarajan, R. Chandiramouli","doi":"10.1007/s11224-025-02463-0","DOIUrl":null,"url":null,"abstract":"<div><p>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 –NH<sub>2</sub>, groups in both the target molecules and –CH<sub>3</sub> 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.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 4","pages":"1397 - 1408"},"PeriodicalIF":2.2000,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-025-02463-0","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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.