Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters

• Main Authors: Cemal Parlak, Özgür Alver
• Format: Article
• Language: English
• Published: Pamukkale University 2016-12-01
• Series: Pamukkale University Journal of Engineering Sciences
• Subjects: 5-halojen-2-tiyofenkarboksaldehit; yft; çözücü etkisi; 5-halogeno-2-thiophenecarboxaldehyde; dft; solvent effect
• Online Access: https://dergipark.org.tr/tr/pub/pajes/issue/27232/286429

Halogen and solvent influence on the conformational stability and carbonyl stretching vibration of 5-Halogeno-2-thiophenecarboxaldehydes (C5H3XOS; X=F, Cl or Br) were investigated by the density functional theory using the B3LYP functional, 6-311+G(3df,p) basis set and polarizable continuum model. Calculations were performed by the cis and trans forms of the compounds in eighteen different solvents. The carbonyl stretching frequencies were correlated with some solvent parameters such as the Kirkwood-Bauer-Magat equation, the solvent acceptor number, Swain parameters and the linear solvation energy relationships. The findings of this research will be useful for thiophenecarboxaldehydes.