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Tinidazole adsorption on the surface of pristine and Si-doped fullerenes (C20 and SiC19): a theoretical investigation

Mohammad Reza Jalali Sarvestani and Zohreh Doroudi

Young Researchers and Elite Club, Islamic Azad University, Tehran, Iran

 

E-mail: doroudi.zohre@gmail.com

Received: 26 January 2021  Accepted: 9 April 2021

Abstract:

Abstract

In this research, the adsorption of tinidazole on the surface of pristine and Si-doped fullerenes (C20 and SiC19) was investigated by infrared, frontier molecular orbital, and natural bond orbital (NBO) computations. The calculated adsorption energies for tinidazole-C20 and tinidazole-SiC19 complexes were in the ranges of 10.245–74.835 and −55.603 to −184.216 kJ/mol, respectively, indicating tinidazole adsorption on the surface of C20 was experimentally impossible but its adsorption on the surface of SiC19 is experimentally feasible. The computed thermodynamic parameters including Gibbs free energy changes, enthalpy changes, and thermodynamic constants showed that tinidazole interaction with C20 was endothermic, and non-spontaneous, but the tinidazole adsorption on the Si-doped adsorbent was exothermic, and spontaneous. Moreover, findings on the effect of the temperature indicated that the adsorption process was more favorable at higher temperatures in the case of C20, but the interactions were stronger at lower temperatures in the case of SiC19. Results on the impact of solvent for both adsorbents showed that the presence of water as the solvent had no significant effects on the interactions. The DOS spectrums showed when tinidazole was adsorbed on the surface of SiC19, the bandgap declined by −52.759% from 5.840 to 2.759 eV. Hence, SiC19 is a suitable sensing material for the development of novel electrochemical sensors for the determination of tinidazole. The bandgap of C20 increased only + 8.697% from 7.145 to 7.760 eV that showed this parameter did not experience significant variations and the incapability of this nanostructure for the electrochemical detection of tinidazole.

Graphic abstract

Keywords: Tinidazole; Fullerene (C20); Adsorption; Density functional theory; B3LYP/6-31G (d)

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-021-01648-1

 

Chemical Papers 75 (8) 4177–4188 (2021)

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