A combined experimental and theoretical study on vibrational spectra of 3-pyridyl methyl ketone

Celik S., Alp M., YURDAKUL Ş.

SPECTROSCOPY LETTERS, cilt.53, sa.4, ss.234-248, 2020 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 53 Sayı: 4
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1080/00387010.2020.1734840
  • Dergi Adı: SPECTROSCOPY LETTERS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Analytical Abstracts, Applied Science & Technology Source, Biotechnology Research Abstracts, Chemical Abstracts Core, Chimica, Communication Abstracts, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.234-248
  • Anahtar Kelimeler: DFT, electronic properties, 3-pyridyl methyl ketone, vibrational spectra, MOLECULAR DOCKING, SPECTROSCOPIC CHARACTERIZATION, 1ST-ORDER HYPERPOLARIZABILITY, THERMODYNAMIC PROPERTIES, DFT CALCULATIONS, FT-IR, 3-ACETYLPYRIDINE, DERIVATIVES, REACTIVITY, RING
  • Gazi Üniversitesi Adresli: Evet

Özet

Using some spectral methods and density functional theory calculations, a complete structural, vibrational, thermodynamic, electronic, nonlinear optical properties of 3-pyridyl methyl ketone have been evaluated. The Fourier transform infrared spectrum was obtained for the title molecule at room temperature. In the theoretical calculations, the Becke three Lee-Yang-Parr functional with 6-311++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The infrared spectra were interpreted by using of normal coordinate analysis based on the scaled quantum mechanical force field. In addition, molecular electrostatic potential map, some thermodynamic parameters at different temperatures of compound were investigated.