Computational investigation of adsorption of Lewisite Warfare Agents on the B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nanoclusters
الموضوعات : Journal of NanoanalysisReza Ghiasi 1 , R Emami 2 , M Vasfi 3
1 - East Tehran branch of Islamic azad university
2 - Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
3 - Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
الکلمات المفتاحية: Adsorption, Molecular orbital analysis, B12N12 cluster, Lewisite, Population of conduction electrons,
ملخص المقالة :
This research surveyed the adsorption of Lewisite warfare agent on the B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nanoclusters with at the LC-wPBE/ 6-311+G(d,p) level of theory. Adsorption energy values of Lewisite on the nanoclusters were computed, and impact of metal cation on the adsorption was uncovered. Thermodynamics parameters of these responses were computed. Molecular orbital analyses of the B12N12 … Lewisite and M+@B12N12 …. Lewisite systems were explained.Computational examination of adsorption of Lewisite warfare agent on the B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nano-clusters with at the LC-wPBE/ 6-311+G(d,p) level of theory shown the doped nano-clusters had more propensity to adsorb Lewisite than B12N12 cluster. Appropriation strength decreased with increasing of effective atomic number of metal cation. Lewisite fragment had importance commitment within the frontier orbitals of examined systems. Responses of M+@B12N12… Lewisite complexes arrangement were the more spontaneous and exothermic than B12N12… Lewisite complex. This computational study regarded the interaction between B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nanoclusters with Lewisite warfare agent at LC-wPBE/ 6-311+G(d,p) level of theory. The structural parameters, frontier orbital energies and thermodynamics parameters were computed. The impact of metal cation on the adsorption was outlined.
References:
1. Marrs TC, Maynard RL, Sidell FR, Chemical Warfare Agents: Toxicology and Treatment. Wiley: New York, 1996.
2. Green SJ, Price TWI, The Chlorovinylchloroarsines. J. Chem. Soc. Trans. , 1921; 119: 448−453.
3. Webb JL, Arsenicals; Enzyme and Metabolic Inhibitors. Academic Press: New York, 1966; Vol. 3.
4. Szekeres LI, Gyurcsik B, Kiss T, Kele Z, Jancsó A, Interaction of Arsenous Acid with the Dithiol-Type Chelator British Anti-Lewisite (BAL): Structure and Stability of Species Formed in an Unexpectedly Complex System. Inorganic Chemistry, 2018; 57: 7191-7200.
5. Sahu C, Pakhira S, Sen K, Das AK, A Computational Study of Detoxification of Lewisite Warfare Agents by British Anti-lewisite: Catalytic Effects of Water and Ammonia on Reaction Mechanism and Kinetics. J. Phys. Chem. A, 2013; 117: 3496−3506.
6. Strout DL, Structure and Stability of Boron Nitrides: Isomers of B12N12. J. Phys. Chem. A 2000; 104: 3364–3366.
7. Wang R, Zhang D, Liu C, Theoretical prediction of a novel inorganic fullerene-like family of silicon–carbon materials. Chem. Phys. Lett., 2005; 411: 333-338.
8. Bertolus B, Finocchi F, Millie P, Investigating bonding in small silicon-carbon clusters: exploration of the potential energy surfaces of Si3C4, Si4C3, and Si4C4 using ab initio molecular dynamics. J. Chem. Phys., 2004; 120: 4333-4343.
9. Fu C-C, Weissmann M, Machado M, Ordejón P, Ab initio study of silicon-multisubstituted neutral and charged fullerenes. Phys. Rev. B 2001; 63: 85411.
10. Kandalam AK, Blanco MA, Pandey R, Theoretical Study of Structural and Vibrational Properties of Al3N3, Ga3N3, and In3N3. J. Phys. Chem. B, 2001; 105: 6080–6084.
11. Tahmasebi ESE, Biglari Z, Theoretical assessment of the electro-optical features of the group III nitrides (B12N12, Al12N12 and Ga12N12) and group IV carbides (C24, Si12C12 and Ge12C12) nanoclusters encapsulated with alkali metals (Li, Na and K). Appl. Surf. Sci., 2016; 363: 197–208.
12. Zhang QWF, Wang X, Liu N, Yang J, Hu Y, Yu L, Hu Z, Zhu J, 6-Fold-Symmetrical AlN Hierarchical Nanostructures: Synthesis and Field-Emission Properties. J. Phys. Chem. C, 2009; 113: 4053–4058.
13. Wu H-S, Zhang F-Q, Xu X-H, Zhang C-J, Jiao H, Geometric and Energetic Aspects of Aluminum Nitride Cages. J. Phys. Chem. A, 2003; 107: 204–209.
14. Wu H, Fan X, Kuo J-L, Metal free hydrogenation reaction on carbon doped boron nitride fullerene: A DFT study on the kinetic issue. Int. J. Hydrogen Energy, 2012; 37: 14336–14342.
15. Kim KK, Hsu A, Jia X, Kim SM, Shi Y, Hofmann M, Nezich D, Rodriguez-Nieva JF, Dresselhaus M, Palacios T, Synthesis of monolayer hexagonal boron nitride on Cu foil using chemical vapor deposition. Nano letters, 2011; 12: 161-166.
16. Ciofani G, Genchi GG, Liakos I, Athanassiou A, Dinucci D, Chiellini F, Mattoli V, A simple approach to covalent functionalization of boron nitride nanotubes. Journal of colloid and interface science, 2012; 374: 308-314.
17. Oku T, Nishiwaki A, Narita I, Sci. Technol. Adv. Mater, 2004; 5: 635-.
18. Oku T, Narita I, Nishiwaki A, Mater. Manuf. Process. , 2004; 19:
19. Baei MT, Taghartapeh MR, Lemeski ET, Soltani A, A computational study of adenine, uracil, and cytosine adsorption upon AlN and BN nano-cages. Physica B 2014; 444: 6–13.
20. Rad AS, Ayub K, Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study. Vacuum 2016; 131: 135-141.
21. Soltani A, Baei MT, Lemeski ET, Shahini M, Sensitivity of BN nano-cages to caffeine and nicotine molecules. Superlattices and Microstructures 2014; 76: 315–325.
22. Vessally E, Esrafili MD, Nurazar R, Nematollahi P, Bekhradnia A, A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster. Structural Chemistry, 2017; 28: 735–748.
23. S.Onsori, Alipour E, A computational study on the cisplatin drug interaction with boron nitride nanocluster. Journal of Molecular Graphics and Modelling, 2018; 79: 223-229.
24. Soltani A, Sousaraei A, Javan MB, Eskandaric M, Balakheylid H, Electronic and optical properties of 5-AVA-functionalized BN nanoclusters: a DFT study New J. Chem., 2016; 40: 7018-7026.
25. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalman G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, T. Nakajima, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Jr., Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, J. Normand, Raghavachari K, Rendell A, Burant JC, Iyengar SS, J. Tomasi, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ Gaussian 09, Revision A.02; Gaussian, Inc.: Wallingford CT, 2009.
26. Krishnan R, Binkley JS, Seeger R, Pople JA, Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions. J. Chem. Phys., 1980; 72: 650.
27. McLean AD, Chandler GS, Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18. J. Chem. Phys., 1980; 72: 5639.
28. Curtiss LA, McGrath MP, Blandeau J-P, Davis NE, Binning RC, Radom JL, Extension of Gaussian‐2 theory to molecules containing third‐row atoms Ga–Kr. J. Chem. Phys., 1995; 103: 6104.
29. Vydrov OA, Scuseria GE, Assessment of a long-range corrected hybrid functional. J. Chem. Phys., 2006; 125: 234109.
30. Breneman CM, Wiberg KB, Determining atom-centered monopoles from molecular electrostatic potentials - the need for high sampling density in formamide conformational-analysis. J. Comp. Chem., 1990; 11: 361-373.
31. S. Simon MD, Dannenberg JJ, How does basis set superposition error change the potential surfaces for hydrogen bonded dimers? J. Chem. Phys., 1996; 105: 11024-11031.
