| Tetrahydrocannabinol Adsorption on Some 2-Dimentional Surfaces with the Aim of Developing Chemical Sensors |
| کد مقاله : 1084-ICOC |
| نویسندگان |
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سعیده دهقانی فرد1، عبدالرضا نکوئی *2 1عضو انجمن شیمی دانشگاه 2عضو هیئت علمی دانشگاه صنعتی شیراز |
| چکیده مقاله |
| Tetrahydrocannabinol (THC), the principal bioactive constituent of Cannabis sativa, is responsible for most of the psychoactive effects and potential harmful impacts of marijuana [1]. Therefore, rapid and highly sensitive detection methods are required for toxicological and clinical applications [2]. Despite recent progress in sensor technology, a fully computational strategy for THC sensor design has not yet been comprehensively reported. In this study, as the first detailed computational investigation in this field, we identified the most stable isomers and conformers of THC. Among them, the A1-THC (Δ9-THC) isomer [3], the most common and pharmacologically relevant form, was selected as the primary candidate for adsorption studies on two-dimensional substrates including graphene and Ag(111). All stages of structure generation, isomer stability analyses, and molecule/surface adsorption simulations were conducted using GaussView, Gaussian, and Materials Studio software packages. THC isomeric and conformational analyses were performed using DFT at the B3LYP/6-311++G(d,p) level, while adsorption was modeled with the DMol3 module employing the GGA-PBE functional and DNP basis set, with inclusion of dispersion forces. Monte Carlo simulations were used to determine adsorption energies and preferred binding sites. The results of quantum mechanical studies indicate that metallic substrates, particularly Ag(111), exhibit the strongest adsorption energies (67.13 kcal/mol) and the highest charge transfer, whereas graphene shows weaker physisorption (with an adsorption energy of 44.61 kcal/mol). Monte Carlo simulations support this trend, showing the stronger affinity of THC toward the Ag(111) surface. These findings, along with frontier orbitals and density-of-states (DOS) analyses, highlight Ag(111) as a promising candidate for next-generation electrochemical sensors for THC detection. |
| کلیدواژه ها |
| Marijuana, Sensor, THC, Drug, Addiction |
| وضعیت: پذیرفته شده |