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

سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 268

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شناسه ملی سند علمی:

ISPTC21_183

تاریخ نمایه سازی: 30 دی 1397

چکیده مقاله:

Nitrogen-containing heterocyclic compounds play an important role in biological systemsin nature, and their applications in pharmaceuticals and agrochemicals are highly appreciated. Inrecent years, phthalazine derivatives, constituting a bridgehead hydrazine, have receivedconsiderable attention in the literature as a consequence of their role as pharmacophores and theirexciting biological properties, such as anticonvulsant, vasorelaxant,and cardiotonic, we havedeveloped an efficient method for the synthesis of indazolophthalazinetrione derivatives by onepot,four-component synthesis in practical and green synthetic method with good yields. Thismethod contain short reaction time, mild conditions with simple work-up procedure andenvironmentally benign process. The dimedone, aromatic aldehydes, hydrazine monohydrate andphthalimide were combined in the presence of a catalytic amount of Zr(NO3)2. 2H2O in waterinconditions of reflux. In this investigation, the interaction of this compounds, with single carbonnanotubes (SWNTs), are examined, with AMBER, OPLS, CHARMM and MM+ force field inmolecular mechanic (MM) method. The calculations achieved by methods of Monte Carlosimulation. We investigate effects of gas phase on interaction of compounds with single carbonnanotubes (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 withsome behavior of nanotubes.

کلیدواژه ها:

Heterocyclic Chemistry ، Molecular Mechanic (MM) ، Single Carbon Nanotubes (SWNTs) ، Force Field

نویسندگان

Shabnam Saberi Biroon

Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran

Nahid Shajari

Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran

Hoorye Yahyaei

Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran