Structural and Spectroscopic (FT-IR and NMR) Analyses on (E)-pent-2-enoic Acid

Authors : Nuri ÖZTÜRK, Halil GÖKCE

Pages : 9-15

View : 24 | Download : 22

Publication Date : 2017-07-10

Article Type : Research Paper

Abstract :Proton and carbon-13 NMR chemical shifts and vibrational frequencies insert ignore into journalissuearticles values(FT-IR); of trans -2-pentenoic acid insert ignore into journalissuearticles values(2-pentenoic acid or insert ignore into journalissuearticles values( E );-pent-2-enoic acid); were studied, both experimentally and theoretically. The optimized molecular geometric parameters of monomer and dimer forms, vibrational frequencies and NMR chemical shifts of the mentioned compound were computed by using DFT/B3LYP/6-311+Ginsert ignore into journalissuearticles values(2d,p); level. The computed data were compared with experimental ones. The HOMO and LUMO analyses were performed at the mentioned computational level.
Keywords : trans 2 pentenoic acid, 2 pentenoic acid E, pent 2 enoic acid, FT IR spectroscopy, DFT B3LYP, 1H and 13C NMR chemical shifts