Article ID Journal Published Year Pages File Type
7672948 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2013 11 Pages PDF
Abstract
The Fourier transform infrared and Fourier transform Raman spectra of 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol are recorded in solid phase, the harmonic vibrational frequencies, infrared intensities, Raman activities, bond length, bond angle are calculated by HF/6-31G(d,p) and DFT method by using 6-31G(d,p), 6-311++G(d,p) basis set. A detailed vibrational spectral analysis has been carried out with PED contribution. HOMO and LUMO energies are calculated that these energies show charge transfer occurs within the molecule.
Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
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