Computational study of the effect of tin oxide nanoparticles on the thermodynamic properties of Mephedrone

Subject Areas :

Roya  Ahmadi ¹ (Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran)
ashraf Sadat  Shah Velayatih ² (Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran)
Shabnam  Shashmani ³ (Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran)
Masoumeh  Simin Ghad ⁴ (Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran)

Received: 2020-05-22 Accepted : 2020-08-18 Published : 2019-08-23

Keywords: NBO, Surface Absorption, Density function theory, tin Nano Oxide, Mephedrone,

Abstract :

Mephedrone is a drug that increases the speed of communication between the brain and the body by affecting the neurotransmitters in the brain. Superficial absorption of tin oxide nanoparticles with this stimulant increases the performance of this drug. In this study, superficial absorption of tin oxide nanoparticles The methamphetamine stimulant in the aqueous phase of water was investigated by the continuous gas model (PCM) method using the Density Functional Theory (DFT) method. For this purpose, first, the structure of the drug Mephedrone stimulant and its derivatives with tin oxide nanoparticles and its effect on the nervous system with the level of calculations 6-316 * and hybrid functions of B3LYP were geometrically optimized. Then IR calculations, NBO studies, and molecular orbital calculations including the highest occupied molecular orbitals (HOMO) as well as the lowest unoccupied molecular orbitals (LUMO) and to investigate parameters such as hardness, softness, chemical Brilliance and analytical potential. They did. Also, the calculated thermodynamic parameters such as Gibbs free energy changes (ΔGf), enthalpy formation changes (ΔHf) showed that the surface absorption of Mephedrone with tin oxide is heat-generating, spontaneous, unilateral and unbalanced.