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

Öz

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.

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

Kaynakça

1. Lee, C., Yang, W., Parr, R.G. (1988). Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Physical Review B, 37: 785-789.
2. London, F. (1937). Théorie Quantique Des Courants Interatomiques Dans Les Combinaisons Aromatiques. Journal de Physique et le Radium, 8: 397-409.
3. Pavia, D.L., Lampman, G.M., Kriz, G.S., Vyvyan, J.R. (2009). Introduction to Spectroscopy, Brooks/Cole Cengage Learning, USA.