Theoretical Study of Thiazole Adsorption on the (6,0) zigzag Single-Walled Boron Nitride Nanotube 


Vol. 33,  No. 10, pp. 3285-3292, Oct.  2012
10.5012/bkcs.2012.33.10.3285


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  Abstract

The interaction of thiazole drug with (6,0) zigzag single-walled boron nitride nanotube of finite length in gas and solvent phases was studied by means of density functional theory (DFT) calculations. In both phases, the binding energy is negative and presenting characterizes an exothermic process. Also, the binding energy in solvent phase is more than that the gas phase. Binding energy corresponding to adsorption of thiazole on the BNNT model in the gas and solvent phases was calculated to be −0.34 and −0.56 eV, and about 0.04 and 0.06 electrons is transferred from the thiazole to the nanotube in the phases. The significantly changes in binding energies and energy gap values by the thiazole adsorption, shows the high sensitivity of the electronic properties of BNNT towards the adsorption of the thiazole molecule. Frontier molecular orbital theory (FMO) and structural analyses show that the low energy level of LUMO, electron density, and length of the surrounding bonds of adsorbing atoms help to the thiazole adsorption on the nanotube. Decrease in global hardness, energy gap and ionization potential is due to the adsorption of the thiazole, and consequently, in the both phases, stability of the thiazole-attached (6,0) BNNT model is decreased and its reactivity increased. Presence of polar solvent increases the electron donor of the thiazole and the electrophilicity of the complex. This study may provide new insight to the development of functionalized boron nitride nanotubes as drug delivery systems for virtual applications.

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  Cite this article

[IEEE Style]

A. V. Moradi, A. A. Peyghan, S. Hashemian, M. T. Baei, "Theoretical Study of Thiazole Adsorption on the (6,0) zigzag Single-Walled Boron Nitride Nanotube," Bulletin of the Korean Chemical Society, vol. 33, no. 10, pp. 3285-3292, 2012. DOI: 10.5012/bkcs.2012.33.10.3285.

[ACM Style]

Ali Varasteh Moradi, Ali Ahmadi Peyghan, Saeede Hashemian, and Mohammad T. Baei. 2012. Theoretical Study of Thiazole Adsorption on the (6,0) zigzag Single-Walled Boron Nitride Nanotube. Bulletin of the Korean Chemical Society, 33, 10, (2012), 3285-3292. DOI: 10.5012/bkcs.2012.33.10.3285.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949