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, cilt.22, sa.7, ss.609-612, 2016 (ESCI, TRDizin)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 22 Sayı: 7
- Basım Tarihi: 2016
- Doi Numarası: 10.5505/pajes.2016.88155
- Dergi Adı: PAMUKKALE UNIVERSITY JOURNAL OF ENGINEERING SCIENCES-PAMUKKALE UNIVERSITESI MUHENDISLIK BILIMLERI DERGISI
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), TR DİZİN (ULAKBİM)
- Sayfa Sayıları: ss.609-612
- Anahtar Kelimeler: 5-Halogeno-2-thiophenecarboxaldehyde, DFT, Solvent effect
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Anadolu Üniversitesi Adresli: Evet
Özet
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.