International Journal of New Chemistry
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B12N12 Nanocluster as a Sensor for Flurazepam: A DFT Study

Document Type : Research Paper

Authors

AmirMahdi Tavassoli 1
Pouran Pourhakkak 2
Asadolah Amanolahi 3
Pouya Amanolahi 4

1 Department of Organic Chemistry, Faculty of Chemistry and Petroleum Sciences, Bu-Ali Sina University, Hamedan 6517838683.

2 Department of Chemistry, Payame Noor University, Tehran, Iran

3 Baqiyatallah university of Medical sciences, Tehran, Iran

4 Tehran university of Medical sciences, Tehran, Iran

https://doi.org/10.22034/ijnc.2024.715156
Abstract
The research conducted in this study focused on examining the potential use of boron nitride nanocluster as a sensor for electrochemical detection of flurazepam. Through the use of IR, FMO, and NBO computations, the feasibility of flurazepam interaction with the nanostructure was thoroughly analyzed. The obtained negative values of adsorption energy and thermodynamic parameters indicate that the interaction is not only experimentally possible, but also exothermic and two-sided in nature. Furthermore, the investigation into the effects of solvent and temperature revealed that flurazepam adsorption is feasible in an aqueous phase and is more favorable at lower temperatures. The NBO results provided valuable insights by indicating that the interactions between flurazepam and the boron nitride nanocluster have a non-covalent nature. Additionally, the FMO calculations yielded significant findings, showing that the bandgap of the BN nanocage experiences a sharp decline of 44.6% when flurazepam adsorbs on its surface. This suggests that the nanocage has the potential to be utilized for the sensitive detection of flurazepam. Overall, the findings of this research underscore the promising applicability of boron nitride nanocluster as a sensor for electrochemical detection of flurazepam. The thorough computational analyses have provided valuable insights into the nature of the interaction, as well as the potential impact of solvent and temperature on the adsorption process.

Keywords

Flurazepam
Adsorption
DFT
B12N12
Sensor
Subjects
[1] J. R. Swanson, et al., J Forensic Sci., 42, 335 (1994).
[2] J. C. Nelson, J Clin Psychiatry., 45, 10 (1984).
[3] A. Ghanizadeh, Curr Drug Saf., 8, 169 (2013).
[4] D. S. Janowsky B. Byerley J Clin Psychiatry. 45, 3 (1984).
[5] R. O. Friedel, J Clin Psychiatry., 45, 46 (1984).
[6] J. F. Rosenbaum, J Clin Psychiatry. 45, 17 (1984).
[7] F. R. Sallee, Clin Pharmacokinet., 18(5), 346 (1990).
[8] L. Hearn, et al., Cochrane Database Syst Rev., 2, 10 (2014).
[9] D. Healy, C. Whitaker, J Psychiatry Neurosci., 28, 5 (2003).
[10] N. Perroud, CNS Drugs., 25, 459 (2011).
[11] Y. Wang, H. Xu, J. Zhang, G. Li, Sensors., 8, 2043 (2008).
 [12] F. M. Alipour, etal., Int J New Chem., 10, 197 (2023).
[13] B. J. Privett, et al., Anal Chem., 82, 4723 (2010).
[14] R. Farahani, T. Madrakian, A. Afkhami, Int J New Chem., 9, 383 (2023).
[15] J. Paier, M. Marsman, G. Kresse, J Chem Phys., 127, 2 (2007).
[16] M. R. Sameti, M. B. Naghibi. Int J New Chem., 11, 15 (2023).
[17] R. Mousavi, et al., Int J New Chem., 10, 268 (2023).
 [18] A. E. Frisch, R. E. Plata, D. A. Singleton. Gaussian 09W Reference. J Am Chem Soc. 137, 3811 (2009).
[19]. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M. a., Cheeseman J.R., [1]. Scalmani G., Barone V., Petersson G. a., Nakatsuji H., Li X., Caricato M., Marenich  a. V., Bloino J., Janesko B.G., Gomperts R., Mennucci B., Hratchian H.P., Ortiz J. V., Izmaylov  a. F, Sonnenberg J.L., Williams, Ding F., Lipparini F., Egidi F., Goings J., Peng B., Petrone A., Henderson T., Ranasinghe D., Zakrzewski V.G., Gao J., Rega N., Zheng G., Liang W., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Throssell K., Montgomery J.r. J. a., Peralta J.E, Ogliaro F., Bearpark M.J., Heyd J.J., Brothers E.N., Kudin K.N., Staroverov V.N., Keith T. a., Kobayashi R., Normand J., Raghavachari K., Rendell  a. P, Burant JC, Iyengar S.S., Tomasi J., Cossi M., Millam J.M., Klene M., Adamo C., Cammi R., Ochterski J.W., Martin R.L., Morokuma K., Farkas O., Foresman J.B., Fox D.J. G16_C01. 2016. p. Gaussian 16, Revision C.01, Gaussian, Inc., Wallin.
[20]. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., ... & Fox, D. J. (2009). Gaussian 2009. Revision A, 2.
[21] M. R. Jalali Sarvestani, R. Ahmadi, Asian J Nanosci Mater., 3, 103 (2020).
[22] GaussView, Version 6.1, Roy Dennington, Todd A. Keith, and John M. Millam, Semichem Inc., Shawnee Mission, KS, (2016).
[23] S. Melchor, J. A. Dobado, J. Chem. Inf. Comput. Sci, 44, 1639 (2004).
International Journal of New Chemistry
Volume 12, Issue 1
Winter 2025
Pages 12-22

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