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

Year 2017, Volume 1, Issue 1, 9 - 15, 10.07.2017

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.

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.

Year 2017, Volume 1, Issue 1, 9 - 15, 10.07.2017

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 Physics, Applied
Journal Section Research Articles
Authors

Nuri ÖZTÜRK>

0000-0001-8742-0160
Türkiye


Halil GÖKCE>

0000-0003-2258-859X

Publication Date July 10, 2017
Published in Issue Year 2017, Volume 1, Issue 1

Cite

APA Öztürk, N. & Gökce, H. (2017). Structural and Spectroscopic (FT-IR and NMR) Analyses on (E)-pent-2-enoic Acid . Bilge International Journal of Science and Technology Research , 1 (1) , 9-15 . Retrieved from https://dergipark.org.tr/en/pub/bilgesci/issue/30351/316410