Article ID Journal Published Year Pages File Type
1238123 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2008 11 Pages PDF
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.

Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
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