Abstract
The molecular structure and intra-molecular hydrogen bond energy of 20 conformers of 3-hydroxy-propenethial were investigated by using the MP2 and B3LYP levels of theory coupled to the 6-311++G** basis set. Also, computations for all the possible conformations of HPT in water and carbon tetrachloride solution were performed. The calculated geometrical parameters and conformational analyses in both gas phase and solution reveal that the closed ring hydrogen bonded structures are more stable than the remainder of the species. Hydrogen bond energies for various hydrogen-bonded conformers were obtained and investigated by means of the Bader theory of atoms in molecules (which is based on topological properties of the electron density).
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