Korakot NavakhunVithaya RuangpornvisutiRamkhamhaeng UniversityMahidol University2018-09-132018-09-132009-08-15Journal of Molecular Structure: THEOCHEM. Vol.907, No.1-3 (2009), 131-134016612802-s2.0-67449116302https://repository.li.mahidol.ac.th/handle/20.500.14594/27160The molecular structures of the 4-aminomethyl-phenylamino-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole -2-carboxamide), (LH2), its deprotonated species (LH-and L2-) 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 LH2in 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 L2-is in good agreement with its corresponding X-ray crystallographic data. The energy profiles for deprotonation of the LH2and their complexes with the fluoride, chloride and hydroxide ions are demonstrated. © 2009 Elsevier B.V. All rights reserved.Mahidol UniversityBiochemistry, Genetics and Molecular BiologyChemistryPhysics and AstronomyArticleSCOPUS10.1016/j.theochem.2009.04.029