Publication: A DFT study of chloride and hydroxide anions effects on deprotonations of 3,4-dichloro-2,5-diamido-substituted pyrrole derivatives
5
Issued Date
2007-03-31
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ISSN
01661280
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2-s2.0-33846861788
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Molecular Structure: THEOCHEM. Vol.806, No.1-3 (2007), 145-153
Suggested Citation
Korakot Navakhun, Vithaya Ruangpornvisuti A DFT study of chloride and hydroxide anions effects on deprotonations of 3,4-dichloro-2,5-diamido-substituted pyrrole derivatives. Journal of Molecular Structure: THEOCHEM. Vol.806, No.1-3 (2007), 145-153. doi:10.1016/j.theochem.2006.11.016 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/24227
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Title
A DFT study of chloride and hydroxide anions effects on deprotonations of 3,4-dichloro-2,5-diamido-substituted pyrrole derivatives
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Abstract
Effects of chloride and hydroxide anions to the deprotonation properties of 1,3-phenylene-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxyli c acid amide), (L1H2) and 1,4-phenylene-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxyli c acid amide), (L2H2), were investigated using the density functional theory (DFT) calculations. Energetics, thermodynamic properties and equilibrium constants of deprotonation and complexation processes of both compounds in the presence and absence of chloride and hydroxide ions were computed at the B3LYP/6-31G(d) level with ZPVE corrections. Both complex systems with chloride ion, the [LH2·Cl]-and [LH2·Cl2]2-species show high stabilities and for the system with hydroxide ion, the hydrated-forms as [L(H2O)]2-and [L(H2O)2]2-species are dominant species. © 2006 Elsevier B.V. All rights reserved.