International Journal of New Chemistry
ISC, DOAJ, CAS, Google Scholar......

Boron Nitride Nanocluster (B12N12) Interaction with Nimorazole: A Comprehensive Theoretical Investigation

Document Type : Research Paper

Authors

Pedram Niknam Rad 1
Fatemeh Ashtari Mahini 2

1 Department of Chemistry, Faculty of Science Hamedan Branch, Islamic Azad University, Hamedan, Iran

2 Department of organic chemistry, Faculty of pharmaceutical chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

https://doi.org/10.22034/ijnc.2024.713325
Abstract
The study focused on exploring the potential of pristine boron nitride nanocluster (B12N12) as an effective adsorbent and sensing material for the removal and detection of Nimorazole (NM). Through density functional theory simulations, the research revealed promising findings indicating that the interaction between NM and B12N12 is not only experimentally feasible but also exothermic and spontaneous. Additionally, the influence of solvent, particularly water, was investigated, with results demonstrating that the presence of water does not significantly impact these interactions. Furthermore, the impact of temperature on the thermodynamic parameters was considered, with results indicating that the adsorption process is more favorable at lower temperatures. The study also utilized frontier molecular orbital calculations, which revealed a substantial change in the bandgap of B12N12 during the adsorption process of NM. Specifically, the bandgap was found to increase by 70.795%, from 6.716 (eV) to 11.470 (eV), indicating significant alterations in the electronic properties of B12N12 upon interaction with NM. Moreover, the investigation included Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbital (NBO) studies, which provided insights into the nature of these interactions, indicating a physisorption nature. Overall, the theoretical findings strongly suggest that B12N12 has the potential to serve as an excellent adsorbent and sensor for the removal and detection of NM. This research contributes valuable knowledge to the field of nanomaterials and offers a promising direction for the development of effective strategies for addressing the challenges associated with NM removal and detection.

Keywords

Nimorazole
Density functional theory
Adsorption
Sensor
Removal
Subjects
  1. Z. Y. Lu, Y. L. Ma, J. T. Zhang, N. S. Fan, B. C. Huang, R. C.  Jin, J. Water. Process. Eng., 38, 101681 (2020).
  2. M. S. de Ilurdoz, J. J. Sadhwani, J. V. Reboso, J. Water. Process. Eng., 45, 102474 (2022).
  3. Z. Derakhshan, M. Mokhtari, F.. Babaei, R. Malek Ahmadi, M. H.  Ehrampoush, M. Faramarzian, J. Environ. Health. Sustain. Develop., 1(1), 43 (2016).
  4. X. Wang, R. Yin, L. Zeng, M. Zhu, Environ. Pollut., 253, 100 (2019).
  5. D. Mangla, A. Sharma, S. Ikram, J. Hazard. Mater., 425, 127946 (2022).
  6. O. Baaloudj, I. Assadi, N. Nasrallah, A. El Jery, L. Khezami, A. A. Assadi, J. Water. Process. Eng., 42, 102089 (2021). 
  7. V. Homem, L. Santos, J. Environ. Manage., 92(10), 2304 (2011).
  8. S. Zhang, Y. L. Yang, J.  Lu, X. J. Zuo, X. L. Yang, H. L. Song, J. Water Proc. Eng., 37, 101421 (2020). 
  9. W. Yan, Y. Xiao, W. Yan, R. Ding, S. Wang, F. Zhao, Chem. Eng. J., 358, 1421 (2019).
  10. Z. Z. Noor, Z. Rabiu, M. H. M. Sani, A. F. A. Samad, M. F. A., Kamaroddin, Perez, M. F., Z. A. Zakaria, Curr. Pollut. Rep., 10, 1 (2021).
  11. J. Overgaard, M. Overgaard, A. R. Timothy, Br. J. Cancer., 48(1): 27 (1983). 
  12. C. E. Voogd, J. J. Van der Stel, J. J. J. A. A. Jacobs, Res-Fund. Mol. M., 26(6), 483(1974).
  13. W. Raether, H. Hänel, Parasitol. Res., 90: S19 (2003).
  14. U. Guth,, W. Vonau, J. Zosel, Meas. Sci. Technol., 20(4), 042002 (2009).
  15. B. J. Privett, J. H. Shin, M. H. Schoenfisch, Anal. Chem., 82(12): 4723 (2010).
  16. J. Baranwal, B. Barse, G. Gatto, G. Broncova, A. Kumar, Chemosensors, 10(9), 363 (2022).  
  17. G. Maduraiveeran, M. Sasidharan, V. Ganesan, Biosens. Bioelectron., 103, 113 (2018). 
  18. H. Mahmood Fashandi, R. Abbasi, A. Mousavi Khaneghah, J. Food Process. Preserv., 42(9), e13704 (2018).
  19. M. B. Ahmed, J. L. Zhou, H. H. Ngo, W. Guo, Sci. Total Environ. 532, 112 (2015). 
  20. F. Yu, Y. Li, S. Han, J. Ma, Chemosphere, 153, 365 (2016).
  21. D. L. Strout, J. Phy. Chem. A., 104(15), 3364 (2000).
  22. E. Shakerzadeh, Physica E Low Dimens. Syst. Nanostruct. 78, 1 (2016). 
  23. K. Kalateh, A. Abdolmanafi, Int. J. New. Chem., 2(1), 1 (2015).
  24. M. R. Jalali Sarvestani, S. Abrahi Vahed, R.  Ahmadi, S. Afr. J. Chem. Eng., 47, 60 (2024).
  25. M. R. Jalali Sarvestani, M. Qomi, S. Arabi, Nanomed. Res. J., 8(4), 393 (2023).
  26. M. R. Jalali Sarvestani, Z. Doroudi, Russ. J. Phys. Chem. A., 97(6), 1282 (2023). 
  27. M. R. Jalali Sarvestani, M. Gholizadeh Arashti, B. Mohasseb, Int. J. New. Chem., 7(2), 87 (2020).
  28. M. R. Jalali Sarvestani, Z. Doroudi, Russ. J. Phys. Chem. A., 95(Suppl 2), S338 (2021)
  29. M. R. Jalali Sarvestani, Z. Doroudi, R. Ahmadi, Russ. J. Phys. Chem. B., 16(1), 185 (2022). 
  30. J. Beheshtian, M. Kamfiroozi, Z.  Bagheri, A. A. Peyghan, Chinese. J. Chem. Phys., 25(1), 60 (2012). 
  31. GaussView, Version 6.1, Roy Dennington, Todd A. Keith, and John M. Millam, Semichem Inc., Shawnee Mission, KS, (2016).
  32. S. Melchor, J. A. Dobado, J. Chem. Inf. Comput., 44, 1639 (2004).
  33. Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
  34. N. M. O'Boyle, A. L.  Tenderholt, K. M. Langner. J. Comp. Chem., 29, 839 (2008).
  35. AIM2000. J. Comput. Chem., 22, 545 (2001).
  36. M. Marianski, J. J.  Dannenberg, J. Phys. Chem. B., 116(4), 1437 (2012).
  37. O. P. Charkin, Russ. J. Inorg. Chem., 68, 430 (2023).
  38. O. V. Mikhailov, D. V. Chachkov, Russ. J. Inorg. Chem., 65, 887 (2020).
  39. R. Maizi, R. Ksouri, N. Cheghib, N. et al.  Russ. J. Inorg. Chem. 68, 1019 (2023). 
  40. D. V. Chachkov, O. V. Mikhailov, Russ. J. Inorg. Chem. 64, 628 (2019).
  41. A. M. Safiulina, N. E. Borisova, A. V. Lizunov, Russ. J. Inorg. Chem. 68, 1650 (2023).
  42. D. T. Nguyen Van Ha, Dat, N. H.  Huy, Russ. J. Inorg. Chem. 67, 2228 (2022).
  43. B. Hassani, M. Karimian, N. Ghoreishi Amin,  Int. J. New. Chem., 11(3), 204 (2024). 
  44. S. Tayebi-Moghaddam, M. Aliakbari, K. Tayeboun, Int. J. New. Chem., 11(2), 82 (2023).
  45. M. Rezaei Sameti, M. Barandisheh Naghibi, Int. J. New. Chem., 11(1), 15 (2023).
  46. Abrahi Vahed, S., & Hemmati Tirabadi, F., (2023). Int. J. New. Chem., 10(4), 288.
  47. F. Mohammad Alipour, M. Babazadeh, E.  Vessally, A. Hosseinian, P. Delir Kheirollahi Nezhad, Int. J. New. Chem., 10(3), 197 (2023).
  48. R. Farahani, T. Madrakian, A. Afkhami, Int. J. New. Chem., 9(4): 383 (2023). 
International Journal of New Chemistry
Volume 11, Issue 4
Winter 2024
Pages 424-442

Home

Reviewers