FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method

Subashchandrabose S., Saleem H., ERDOĞDU Y., Rajarajan G., Thanikachalam V.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.82, sa.1, ss.260-269, 2011 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 82 Sayı: 1
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.saa.2011.07.046
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.260-269
  • Anahtar Kelimeler: FT-Raman, FT-IR, TED, NBO, Band gap, PDPO, DENSITY-FUNCTIONAL THEORY, INITIO HARTREE-FOCK, VIBRATIONAL-SPECTRA, MOLECULAR-STRUCTURE, AB-INITIO, THEORETICAL DFT, SCALING FACTORS, TRANSITION, PREDICTION, DYNAMICS
  • Gazi Üniversitesi Adresli: Hayır

Özet

FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (POPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the pi-pi* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. (C) 2011 Elsevier B.V. All rights reserved.