Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Abstract
In this research, IR and NBO computations were employed for investigating the performance of fullerene (C20) as a sensing material for detection of quetiapine. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed quetiapine interaction with fullerene is exothermic, spontaneous and experimentally possible. The great values of thermodynamic constant revealed quetiapine adsorption on the surface of C20 is irreversible and non-equilibrium. The NBO results indicated a monovalent bond is formed between the medicine and the nanostructure with SP3 hybridization. Therefore, quetiapine interaction with fullerene is a chemisorption. The enhancement of specific heat capacity values of the drug and nano-adsorbent showed thermal conductivity in the adsorption process improved significantly and owing to the exothermic nature of interaction, fullerene can be used as a sensing material for construction of new thermal sensors to quetiapine determination. Structural parameters including bandgap, electrophilicity, chemical potential and chemical hardness were also computed and evaluated. The sharp decline in bandgap after the drug adsorption on the surface of nanostructure proved that the electrochemical conductivity and electrocatalytic properties improved after quetiapine interaction with the adsorbent and this nanostructure can be used for development of novel electrochemical sensor to quetiapine determination.
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