Abstract
The molecular structures, conformational stabilities, and infrared vibrational wave numbers of 2-formylpyridine, 3-formylpyridine, and 4-formylpyridine have been computed using Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method with 6-31+G* basis set. From the computations, 2-formylpyridine and 3-formylpyridine were predicted to exist predominantly in cis conformation both in gas and solution phases. The infrared vibrational wave numbers of the molecules in Cs symmetry were computed and compared with the observed infrared vibrational wave numbers. The effect of solvents on the conformational stability of the molecules in nine different solvents was investigated. The Integral Equation Formalism in the Polarizable Continuum Model (IEF-PCM) was used for all solution phase computations.
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