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In this thesis the structure and potential energy surfaces of Lidocaine and bupivacaine were studied by DFT method at B3LYD level calculation using 6-311++G basis set. Both compounds were calculated in water, dimetylsulfoxide, and carbontetracholoride as the solvent using the PCM model.Since the molecules meant to be studied were polar, level of energy in polar solvent is higher than non-polar solvent . The most considerable increase was observed in the amount of energy at 0.01 hartree for water compared with carbon tetracholoride. By changeing in solvent environment the most considerable difference in bond length was observed as 0.01 Ǻ.The spin spin coupling constants 1JCH, 2JCH, 2JHH,... 

Carbon nanostructures are of great importance in scientific and industrial research. Two case of the important two-dimensional carbon nanostructures are graphitic carbon nitride (g-C3N4) and graphene. In the first part of this work, adsorption of important heavy metal cations including Hg+2, Ag+, Cr+3, Pb+2, Cu+2, Ni+2, Cd+2, Tl+, Sb+3, Zn+2 and As+3 on the surface of (g-C3N4) was investigated by density functional theory (DFT). The main purpose of this theoretical study is to evaluate the ability of g-C3N4 to adsorb pollutant cations. The most prominent result of this work was the ability of g-C3N4 for effective adsorption of As+3 and Sb+3 ions from aqeous solutions. Also, another...