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
- 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.
Öz
Kaynakça
- 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.
Ayrıntılar
| Birincil Dil | İngilizce |
|---|---|
| Konular | Metroloji,Uygulamalı ve Endüstriyel Fizik |
| Bölüm | Araştırma Makaleleri |
| Yazarlar | |
| Yayımlanma Tarihi | 10 Temmuz 2017 |
| Yayımlandığı Sayı | Yıl 2017 Cilt: 1 Sayı: 1 |
