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

PARLAK, CEMAL; ALVER, ÖZGÜR

doi:10.5505/pajes.2016.88155

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)

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
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.