Abstract
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.
Keywords
trans-2-pentenoic acid 2-pentenoic acid (E)-pent-2-enoic acid) FT-IR spectroscopy DFT/B3LYP 1H and 13C NMR chemical shifts
References
- 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.
- London, F. (1937). Théorie Quantique Des Courants Interatomiques Dans Les Combinaisons Aromatiques. Journal de Physique et le Radium, 8: 397-409.
- Pavia, D.L., Lampman, G.M., Kriz, G.S., Vyvyan, J.R. (2009). Introduction to Spectroscopy, Brooks/Cole Cengage Learning, USA.
Abstract
References
- 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.
- London, F. (1937). Théorie Quantique Des Courants Interatomiques Dans Les Combinaisons Aromatiques. Journal de Physique et le Radium, 8: 397-409.
- Pavia, D.L., Lampman, G.M., Kriz, G.S., Vyvyan, J.R. (2009). Introduction to Spectroscopy, Brooks/Cole Cengage Learning, USA.
Details
| Primary Language | English |
|---|---|
| Subjects | Metrology, Applied and Industrial Physics |
| Journal Section | Research Articles |
| Authors | |
| Publication Date | July 10, 2017 |
| Published in Issue | Year 2017 Volume: 1 Issue: 1 |
