Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417360 | Journal of Molecular Structure: THEOCHEM | 2009 | 4 Pages |
Abstract
The molecular structures of the 4-aminomethyl-phenylamino-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxamide), (LH2), its deprotonated species (LHâ and L2â) and their complexes with the fluoride, chloride and hydroxide ions were obtained using the DFT/B3LYP/6-31G(d) method. Energetics, and thermodynamics and equilibrium constants of the deprotonation process of the LH2 in the presence and absence of the fluoride, chloride and hydroxide ions including their complexations obtained at the B3LYP/6-31G(d) level with ZPVE correction and the B3LYP/6-31+G(d,p)//B3LYP/6-31G(d) (for the energies) are reported. The B3LYP/6-31G(d)-optimized geometrical data for the species L2â is in good agreement with its corresponding X-ray crystallographic data. The energy profiles for deprotonation of the LH2 and their complexes with the fluoride, chloride and hydroxide ions are demonstrated.
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Authors
Korakot Navakhun, Vithaya Ruangpornvisuti,