Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5419117 | Journal of Molecular Structure: THEOCHEM | 2006 | 8 Pages |
Abstract
The molecular structures of 1,3-phenylene-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxylic acid amide), (L1), 1,4-phenylene-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxylic acid amide), (L2), their deprotonated species and fluoride complexes were obtained by geometry optimizations using density functional theory (DFT) calculations. The B3LYP/6-31G(d)-optimized geometries of deprotonated species for both compounds (L1 2â and L2 2â) show good agreement with their X-ray crystallographic structures. Energetics, thermodynamic properties and equilibrium constants of deprotonation processes of both compounds in the presence and absence of fluoride ion were computed at the B3LYP/6-31G(d) level with ZPVE corrections. In gas phase, the fluoride ions are able to form stable complexes with the deprotonated species of the compounds in forms of [LH2F]â and [LH2F]2â, L represents L1 or L2. In solid phase, the species L1 2â (W-like structure) is less stable than the L2 2â (S-like structure) by 88.04 kcal molâ1.
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Authors
Korakot Navakhun, Vithaya Ruangpornvisuti,