Abstract

Z. Yousefian

DOI : http://dx.doi.org/10.13005/ojc/300428

In this study, we investigated the binding of Clonidine Drug (C₉H₉Cl₂N₃) with zigzag single walled Carbon Nanotubes (SWCNTs) (5, 0) and a length of 5^ᵒA by theoretical methods of theory (NMR,NBO, HOMO- LUMO Gap energy,…calculations) using Gaussian _­09 software package. Then, Simulation was done in MM⁺, AMBER and OPLS force fields by Monte Carlo method in HyperChem. Three important energy parameters – Potential Energy, Kinetic Energy and Total Energy-calculated in five different simulating temperatures (308, 310, 312, 314 and 316 Kelvin) were used for computation and good results were obtained.

Carbon Nanotube; Clonidine Drug; Different Properties

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