Bilge International Journal of Science and Technology Research

Yazarlar: Nuri ÖZTÜRK, Halil GÖKCE

Konular:Fizik, Uygulamalı

Anahtar Kelimeler:Trans-2-pentenoic acid,2-pentenoic acid,(E)-pent-2-enoic acid),FT-IR spectroscopy,DFT/B3LYP,1H and 13C NMR chemical shifts

Özet: Proton and carbon-13 NMR chemical shifts and vibrational frequencies (FT-IR) of trans-2-pentenoic acid (2-pentenoic acid or (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+G(2d,p) level. The computed data were compared with experimental ones. The HOMO and LUMO analyses were performed at the mentioned computational level.

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