Synthesis Nitrogen-Containing Heterocyclic Compoundsand the Investigation of Single-Walled Carbon Nanotubes (SWNTs) Using Molecular Mechanic and Monte Carlo Simulation

Nitrogen-containing heterocyclic compounds play an important role in biological systems in nature, and their applications in pharmaceuticals and agrochemicals are highly appreciated. In recent years, phthalazine derivatives, constituting a bridgehead hydrazine, have received considerable attention in the literature as a consequence of their role as pharmacophores and their exciting biological properties, such as anticonvulsant, vasorelaxant,and cardiotonic, we have developed an efficient method for the synthesis of indazolophthalazinetrione derivatives by onepot, four-component synthesis in practical and green synthetic method with good yields. This method contain short reaction time, mild conditions with simple work-up procedure and environmentally benign process. The dimedone, aromatic aldehydes, hydrazine monohydrate and phthalimide were combined in the presence of a catalytic amount of Zr(NO3)2. 2H2O in waterin conditions of reflux. In this investigation, the interaction of this compounds, with single carbon nanotubes (SWNTs), are examined, with AMBER, OPLS, CHARMM and MM+ force field in molecular mechanic (MM) method. The calculations achieved by methods of Monte Carlo simulation. We investigate effects of gas phase on interaction of compounds with single carbon nanotubes (SWNTs), utilizing these force fields. The total energy, potential and kinetic energy (kcal/mol), calculated. The calculated data as shown in tables and figures are corresponding with some behavior of nanotubes.