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Title
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A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy
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Type
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JournalPaper
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Keywords
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opiate agonists; DFT; chemical shifts; M06; B3LYP; MEP
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Abstract
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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.
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Researchers
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Ali Khani (Not In First Six Researchers), Saeideh Yahyaei (Fifth Researcher), Manzarbanou Asnaashariisfahani (Fourth Researcher), (Third Researcher), Mehdi D. Esrafili (Second Researcher), (First Researcher)
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