Synthesis and molecular dynamic sim ulation of methyl o ctanoate a nd methy l perfluor ooctanoate

Fluorine is the element of ext remes, and many fluorin ated organic compounds exhibit extreme and sometimes even bizarre behavior. A large number of polymers,liquid cry stals, pharmaceutical and other advanced m aterials ow e their uni que property profile to the influence of fluorinated struct ures. Perfluoroesters are used as a precursor of perfluoroa mides and pe rfluoroamid es has applications suc h as battery electrolyte, pharmaceutical [۱-۵].In thi s paper we have synthesized methy l perfluoro octanoate an d then performed mol ecular dynam ics (MD) simulation to calculate density and enthalpy of methyl octanoate and m ethyl perfluorooctanoate at ۳۰۰ K and ۳۵۰ K. We have also compar ed the effects of presence of fluori ne in the molecule.

کلیدواژه ها:

Organofluorines ، MD Simula tion