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Elucidating the mechanistic sensing capability of novel tetragonal graphene quantum dot towards tobacco alkaloids: a DFT study

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Abstract

Smoking is the g`reatest preventable cause of mortality all over the world as it causes lung cancer, vascular disease, peptic ulcers, coronary heart disease, stroke and harm to the developing fetal brain, and numerous respiratory issues, such as chronic bronchitis, emphysema, pulmonary hypertension, obstruction of tiny airways, and chronic obstructive pulmonary diseases. These diseases are mainly caused by smoking of tobacco products, including pipe tobacco, snuff, cigars, and cigarettes. To overcome the dangerous and adverse effects of tobacco alkaloids, the utilization of novel class of quantum dots, the graphene quantum dot (GQD) has not yet been thoroughly investigated. To fill this gap, the mechanistic sensing capability of the tetragonal graphene quantum dot towards tobacco alkaloids including anabasine (Anab), anatabine (Anat), myosmine (Myos), nitrosoanabasine (NAB), nitrosoanatabine (NAT), and nornicotine (NOR) has been investigated by employing first-principles DFT and TD-DFT computations. The computational tools have been utilized to investigate the interaction energies, the energy gap (FMO analysis), non-covalent interactions (NCI analysis), transfer of charges (QNBO), and the nature and strength of intermolecular interactions (QTAIM analysis). The NOR@T-GQD complex has the greatest interaction energy (− 20.1051 kcal/mol) among all the studied complexes. Also, the complex NOR@T-GQD has the lowest energy gap (1.072 eV) and chemical hardness (0.536 eV) which indicates the highest conductivity (2.486 × 109), shortest recovery time (3.005 × 10−16), and highest sensing response (2.326). UV–Vis analysis explored the maximum absorbance wavelength, excitation energy, and oscillator strength for the studied system and the thermodynamic analysis explored the spontaneity of the interaction process of the studied complexes. So, all the investigation parameters have proved that the tetragonal graphene quantum dot-based sensor is an influential sensing material towards all studied tobacco alkaloids especially for the tobacco alkaloid nornicotine.

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Acknowledgements

The authors thank the Researchers Supporting Project number (RSP2024R29), King Saud University, Riyadh, Saudi Arabia

Funding

Funding is provided by King Saud University, Riyadh, Saudi Arabia through Researchers Supporting Project number (RSP2024R29).

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Authors and Affiliations

  1. Department of Chemistry, University of Okara, Okara-56300, Pakistan

    Maria Liaqat, Junaid Yaqoob, Muhammad Usman Khan, Riaz Hussain, Munazza Idrees & Minahil Ishtiaq

  2. Department of Chemistry, COMSATS University Islamabad, Lahore Campus, Lahore, 54600, Pakistan

    Mazhar Amjad Gilani

  3. Lunan Research Institute, Beijing Institute of Technology, 888 Zhengtai Road, Tengzhou, 277599, China

    Abrar Ul Hassan

  4. School of Materials Science and Engineering, Beijing Institute of Technology, Beijing, 100081, China

    Abrar Ul Hassan

  5. Department of Chemistry, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia

    Saad M. Alshehri

Authors
  1. Maria Liaqat
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  2. Junaid Yaqoob
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  3. Muhammad Usman Khan
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  4. Riaz Hussain
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  5. Mazhar Amjad Gilani
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  8. Abrar Ul Hassan
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Contributions

All authors contributed efficiently and dedicatedly in this manuscript, and their credit to this manuscript is summarized as; ML contributed to the writing—original draft, investigation, validation, visualization, formal analysis, acquisition, and interpretation of data. JY and MUK had substantial contribution to the research design, conceptualization, methodology, project administration, investigation, data curation, supervision, review and editing, and approval of the submitted version of the manuscript. RH had substantial contributions to the formal analysis, visualization, data curation, validation, and writing—review and editing. MAG, MI, and MI had substantial contributions to the visualization, data curation, validation, and writing—review and editing. AUH had substantial contribution to the formal analysis, interpretation of data, validation, software, and writing—review and editing. SMA had substantial contributions to the funding, acquisition, software, data curation, resources, investigation, and writing—review and editing.

Corresponding authors

Correspondence to Junaid Yaqoob or Muhammad Usman Khan.

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Liaqat, M., Yaqoob, J., Khan, M.U. et al. Elucidating the mechanistic sensing capability of novel tetragonal graphene quantum dot towards tobacco alkaloids: a DFT study. Struct Chem (2024). https://doi.org/10.1007/s11224-024-02325-1

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