Adsorption of Methimazole Drug on the Ga-N, Ga-P and Ga-As Doped Nanotubes in GasPhase and Water Solvent Using Density Functional Theory

These days, very sophisticated computers are able to precisely describe the physicochemical propertiesof nanostructures. In this research the design, theoretical analysis, production and adsorption processdescription has been investigated to compare and contrast the potential of pristine Ga-N, Ga-P and Ga-As dopednanotubes for delivering of the antithyroid drug; methimazole; for detecting and removing excess of it in theenvironment using DFT and TD-DFT. Here, we have employed the DFT-SCRF to research the substituent effectsof these dopants on the structure, stability, and stereoselective adsorption of drug to the scrutinized nanotubes(I-III) in the gas phase and water solvent. The spectral features of the scrutinized complexes including IR, Raman,the electronic analysis including FMO, UV–Vis, NBO, MEP, DOS, and the reactivity indexes includingnucleophilicity, electrophilicity, chemical potential have been investigated, too. The study found that becauseof hydrogen bonding formation, the Ga-N nanotube is a suitable vehicle for delivering the methimazole drug,while Ga-N, Ga-P and Ga-As doped nanotubes are viable adsorbents for removing excess methimazole drug inthe environment. The HOMO-LUMO gap energies and work functions of the nanotubes were also calculated,and the study found that all three nanotubes could be used as sensors for detecting the presence of methimazoledrug. To this end, these identifications are waiting to applying the complexes (I-III) in sensing this drug and itsother derivatives for experimental testing and verification.

کلیدواژه ها:

Methimazole ، Nanotube ، Adsorption