Title of article :
Vibrational and NMR studies on diethyl 2–(ter–butylimino)–2,5–dihydro–5–ox0–1–phenyl–1H–pyrrole–3,4–dicarboxylate using DFT calculations
Author/Authors :
Yahyaei, Saeideh Department of chemistry - Miyaneh branch, Islamic azad University, Miyaneh, Iran , Vessally, Esmail Department of Chemistry - Payame Noor University, Tehran, Iran , Asadi, Zahra Young Researchers and Elite Club - Miyaneh Branch, Islamic Azad University, Miyaneh, Iran , Khandan-Barani, Khatereh Department of chemistry - Zahedan branch, Islamic azad University, Zahedan, Iran.
Abstract :
Synthesis of diethyl–2–(ter–butylimino)–2,5–dihydro–5–oxo–1–phenyl–1H–pyrrole–3,4–dicarboxylate, 1, was carried out and characterized by FT–IR,1HNMR, 13CNMR spectroscopy. The structures were confirmed by 1H and 13C nuclear magnetic resonance and FT-IR. The experimental results were compared with by performing DFT calculations in geometries, vibrational frequencies and proton and carbon shieldings constants using 6–311G++(d,p) basis set with B3LYP and PBE1PBE methods. The wavelength frequencies were calculated for 1 and compared with experimental data.The DFT calculations indicated that for wavelength frequencies,the B3LYP method give more accurate results. The 13C NMR and 1H NMR chemical shifts of 1 calculated and compared with available experimental data of the molecules.
Keywords :
Diethyl-2–(tert–butylimino)–2 , 5–dihydro–5–ox0–1–phenyl–1H–pyrrole–3 , 4–dicarboxylate , DFT , FT–IR , NMR chemical shifts
Journal title :
Astroparticle Physics
