title: Molecular structure and vibrational spectra of 1,3-bis(4-pyridyl)propane by quantum chemical calculations.
abstract: The experimental and theoretical study on the structures and vibrations of 1,3-bis(4-pyridyl)propane are presented. The FT-IR 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.
authors.affiliation: Ahi Evran Universitesi, Art and Science Faculty, Department of Physics, Aşikpaşa Kampüsü, Kirşehir 40040, Turkey.
authors.forename: Yusuf
authors.initials: Y
authors.lastname: Erdoğdu
authors.forename: M
authors.initials: M
authors.lastname: Tahir Güllüoğlu
authors.forename: Mustafa
authors.initials: M
authors.lastname: Kurt
mesh_terms: D008958:Models, Molecular; D015394:Molecular Structure; D011725:Pyridines / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D011725:Pyridines; C534150:1,3-bis(4-pyridyl)propane