DFT, FT-IR and FT-Raman investigations of 1-methy1-2-imidazolecarboxaldehyde


POLAT T., YURDAKUL Ş.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1053, ss.27-37, 2013 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 1053
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1016/j.molstruc.2013.09.003
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.27-37

Özet

The FT-IR and FT-Raman spectra of 1-methyl-2-imidazolecarboxaldehyde were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. Optimized geometric parameters, conformational equilibria, normal mode frequencies, and corresponding vibrational assignments of title molecule were examined by means of density functional theory (DFT) method with B3LYP/6-311++G(d,p) basis set. All vibrational frequencies were assigned in detail with the help of total energy distribution (TEDs). The results showed that the DFT/B3LYP method predics vibrational frequencies and the structural parameters effectively. Furthermore, solvent effects are investigated in different solvents (chloroform, dimethylsulfoxide and water) using the self-consistent isodensity polarizable continuum model (SCI-PCM). All results indicate that the combination of SCI-PCM model and DFT/B3LYP/6-311++G(d,p) calculation could give excellent explanations of the solvent effects. Intermolecular hydrogen bonding between 1-methy1-2-imidazolecarboxaldehyde and water was investigated using quantum chemical methods. DFT calculations were used to optimize the adducts of heterocycle with the single water molecule. (C) 2013 Elsevier B.V. All rights reserved.