Publication: Non-rigid bis-(2,5-diamidopyrrole) receptor, its deprotonated species and their complexes with fluoride, chloride and hydroxide ions
Issued Date
2009-08-15
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ISSN
01661280
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2-s2.0-67449116302
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Molecular Structure: THEOCHEM. Vol.907, No.1-3 (2009), 131-134
Suggested Citation
Korakot Navakhun, Vithaya Ruangpornvisuti Non-rigid bis-(2,5-diamidopyrrole) receptor, its deprotonated species and their complexes with fluoride, chloride and hydroxide ions. Journal of Molecular Structure: THEOCHEM. Vol.907, No.1-3 (2009), 131-134. doi:10.1016/j.theochem.2009.04.029 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/27160
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Title
Non-rigid bis-(2,5-diamidopyrrole) receptor, its deprotonated species and their complexes with fluoride, chloride and hydroxide ions
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Abstract
The 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.