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Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects

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Abstract

Interaction of an oxadiazole derivative, 5-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole (DPMO) with Ag/Au/Cu and graphene quantum dots with different solvents, is reported theoretically. The adsorption energy is maximum for the Cu6 cluster and minimum for the Ag6 cluster. The asymmetric charge redistribution between DPMO and M6s produces an improvement in dipole moment values. The decrease in energy gaps of complexes increased conductivity and metal clusters can be used as a drug sensor. The solvation energies are more negative in solvent media than in the gaseous media, indicating an enhancement in the solvent medium’s stability. Wave function studies show that there exist significant noncovalent interactions between metal clusters and oxadiazole that facilitate cluster formation. DPMO is found to form stable clusters with graphene which is evident from the enhancement of Raman activity of the system through SERS also enabling it for sensing DPMO in a mixture.

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Funding

The author, Jamelah S.Al-Otaibi, expresses her gratitude to Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2022R13), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia

    Jamelah S.Al-Otaibi

  2. Thushara, Neethinagar-64, Pattathanam, Kollam, Kerala, India

    Y. Sheena Mary & Y. Shyma Mary

  3. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai, India

    Ravi Trivedi & Brahmananda Chakrabory

  4. Homi Bhabha National Institute, Mumbai, India

    Brahmananda Chakrabory

  5. Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India

    Renjith Thomas

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  1. Jamelah S.Al-Otaibi
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  2. Y. Sheena Mary
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  3. Y. Shyma Mary
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  5. Brahmananda Chakrabory
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Contributions

Jamelah S. Al-Otaibi: software, supervision, manuscript preparation, and data analysis. Y. Sheena Mary: supervision, manuscript preparation, conceiving the problem, and data analysis, Y. Shyma Mary: manuscript preparation, conceiving the problem, and data analysis and correction, Ravi Trivedi: software, supervision, manuscript preparation, and data analysis, Brahmananda Chakrabory: software, supervision, manuscript preparation, and data analysis, Renjith Thomas: software, supervision, manuscript preparation, and data analysis, The authors read and approved the final manuscript.

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Correspondence to Jamelah S.Al-Otaibi.

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S.Al-Otaibi, J., Mary, Y.S., Mary, Y.S. et al. Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects. Struct Chem 34, 867–877 (2023). https://doi.org/10.1007/s11224-022-02052-5

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