Molecular structure and vibrational spectra of 1,3-bis(4-pyridyl)propane by quantum chemical calculations

ERDOĞDU Y., Guellueoglu M. T., Kurt M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.71, sa.2, ss.377-387, 2008 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 71 Sayı: 2
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.saa.2008.01.012
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.377-387
  • Anahtar Kelimeler: Density functional theory, 1,3-Bis(4-pyridyl)propane, Vibrational spectra, DENSITY-FUNCTIONAL THEORY, COORDINATION POLYMERS, ZN(II)
  • Gazi Üniversitesi Adresli: Hayır

Özet

The experimental and theoretical study on the structures and vibrations of 1,3-bis(4-pyridyl)propane are presented. The FFAR and Raman spectra of molecule have been measured. The optimized geometric bond lengths have been obtained by DFT show the best agreements with experimental values. The harmonic vibrational frequencies were calculated and scaled values have been compared with experimental FT-IR and FT-Raman spectra. Majority of the computed wavenumbers were found to be in good agreement with experimental observations. A complete assignment of the fundamentals was proposed based on the total energy distribution (TED) calculation. (c) 2008 Elsevier B.V. All rights reserved.