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Variation in Structural Chemical Reactivity and Nonlinear Optical (NLO) Properties of C56H16 Nanotube After Endohedral Do** of Superalkali (Na2F) and Superhalogen (BF4): A DFT Study

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Abstract

The carbon nanotube’s (C56H16) stability and drug delivery capacity have already been investigated. The interaction of carbon nanotube C56H16 with superhalogen BF4 and superakali Na2F is studied using density functional theory (DFT), which resulted in the formation of the Na2F-CNT@BF4 endohedral complex. QTAIM analysis is used to calculate the nonbonding interactions (NICS) in Na2F-CNT@BF4 at the bond critical point (BCP). The charge transfer from BF4@CNT to superalkali entity Na2F has been observed, stabilizing Na2F-CNT@BF4. The calculated intensity as well as assignments of infrared spectra of CNT@BF4 and electronic transitions are compared with Na2F-CNT@BF4, which provides CNT’s polarization properties via interactions with Na2F and BF4. The charge transfer from CNT@BF4 to Na2F results in a large dipole moment (7.8969 D) of the complex, implying that its polarizability (588.4983 au) is comparable to that of CNT@BF4; however, the hyperpolarizability (4551.9858 au) of Na2F-CNT@BF4 is much higher than that of BF4@CNT. In this way, we hope that Na2F-CNT@BF4 will pique the interest of researchers interested in expanding the electro-optical applications of Na2F-CNT@BF4.

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Acknowledgements

V.S. is grateful and acknowledges the computer resources, technical expertise, and assistance provided by the Center for High-Performance Computing (MATS1467) Cape Town, South Africa.

Funding

Author Anoop Kumar Pandey is grateful and thanks to the Uttar Pradesh government (India) [No:46/2021/603/sattar-4-2021-4(56)/2020] for providing him with financial support.

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Authors and Affiliations

  1. Department of Physics, College of Natural and Mathematical Sciences, University of Dodoma, P.O. Box 259, Dodoma, Tanzania

    Vijay Singh

  2. Seth Vishambhar Nath Institute of Engineering and Technology, Barabanki, India

    Apoorva Dwivedi

  3. Department of Physics, KS Saket PG College, Ayodhya, India

    Avinash Kumar Mishra, Vinod Kumar Singh & Anoop Kumar Pandey

  4. Uttar Pradesh Higher Education Services Commission, Prayagraj, India

    Vinod Kumar Singh

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  1. Vijay Singh
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Contributions

All authors contributed to the study conception and design. Material preparation, data collection and analysis were performed by all the authors. The first draft of the manuscript was written by VS, AD and AKP, all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Anoop Kumar Pandey.

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The authors have no relevant financial or nonfinancial interests to disclose.

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Singh, V., Dwivedi, A., Mishra, A.K. et al. Variation in Structural Chemical Reactivity and Nonlinear Optical (NLO) Properties of C56H16 Nanotube After Endohedral Do** of Superalkali (Na2F) and Superhalogen (BF4): A DFT Study. Chemistry Africa 7, 315–327 (2024). https://doi.org/10.1007/s42250-023-00739-8

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  • DOI: https://doi.org/10.1007/s42250-023-00739-8

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