Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters
PAMUKKALE UNIVERSITY JOURNAL OF ENGINEERING SCIENCES-PAMUKKALE UNIVERSITESI MUHENDISLIK BILIMLERI DERGISI, vol.22, no.7, pp.609-612, 2016 (ESCI, TRDizin)
- Publication Type: Article / Article
- Volume: 22 Issue: 7
- Publication Date: 2016
- Doi Number: 10.5505/pajes.2016.88155
- Journal Name: PAMUKKALE UNIVERSITY JOURNAL OF ENGINEERING SCIENCES-PAMUKKALE UNIVERSITESI MUHENDISLIK BILIMLERI DERGISI
- Journal Indexes: Emerging Sources Citation Index (ESCI), TR DİZİN (ULAKBİM)
- Page Numbers: pp.609-612
- Keywords: 5-Halogeno-2-thiophenecarboxaldehyde, DFT, Solvent effect
- Open Archive Collection: AVESIS Open Access Collection
- Anadolu University Affiliated: Yes
Abstract
Halogen and solvent influence on the conformational stability and carbonyl stretching vibration of 5-Halogeno-2-thiophene-carboxaldehydes (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.