۱۴۰۴/۰۴/۱۷
مهدی اسرافیلی دیزجی

مهدی اسرافیلی دیزجی

مرتبه علمی: استاد
ارکید:
تحصیلات: دکترای تخصصی
اسکاپوس:
دانشکده: دانشکده علوم پایه
نشانی:
تلفن:

مشخصات پژوهش

عنوان
A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy
نوع پژوهش
JournalPaper
کلیدواژه‌ها
opiate agonists; DFT; chemical shifts; M06; B3LYP; MEP
سال
2016
مجله Journal of Molecular Structure
شناسه DOI
پژوهشگران ، Mehdi D. Esrafili ، ، Manzarbanou Asnaashariisfahani ، Saeideh Yahyaei ، Ali Khani

چکیده

N-(1-(2-phenethyl)-4-piperidinyl-N-phenyl-propanamide (fentanyl) is synthesized and characterized by FT-IR, 1H NMR, 13C NMR, mass spectroscopy and elemental analyses. The geometry optimization is performed using the B3LYP and M06 density functionals with 6-311+G(d) and 6-311++G(d,p) basis sets. The complete assignments are performed on the basis of the potential energy distribution (PED) of the all vibrational modes. Almost a nice correlation is found between the calculated 13C chemical shifts and experimental data. The frontier molecular orbitals and molecular electrostatic potential of fentanyl are also obtained.