Theoretical and experimental studies on the vibrational spectra of 3-quinolinecarboxaldehyde

Kumru M., Küçük V., Bardakçi T.

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, cilt.90, ss.28-34, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 90
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1016/j.saa.2012.01.009
  • Dergi Adı: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.28-34
  • Anahtar Kelimeler: 3-Quinolinecarboxaldehyde, DFT, FT-FIR, FT-IR, FT-Raman and dispersive Raman spectra, HF, Normal modes
  • İstanbul Gelişim Üniversitesi Adresli: Hayır

Özet

Combined experimental and theoretical studies have been performed on the structure and vibrational spectra (IR and Raman spectra including far region) of 3-quinolinecarboxaldehyde. Hartree-Fock (HF) and density functional theory (DFT) B3LYP calculations have been employed with the 6-311++G(d,p) basis set for investigating the structural and spectroscopic properties of the Rot 1 and Rot 2 conformers of 3-quinolinecarboxaldehyde. The B3LYP frequencies are closer to the experimental frequencies than the HF frequencies, but scaled frequencies of both HF and B3LYP agree almost perfectly with the experimental frequencies. The Rot 1 conformer has been found more stable than the Rot 2 conformer. The scaled vibrational frequencies of Rot 1 conformer also agree slightly better than those of the Rot 2 conformer compared with the experimental frequencies. These indicate that 3-quinolinecarboxaldehyde has Rot 1 conformation in its ground state. © 2012 Elsevier B.V. All rights reserved.