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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/7260

Title: Acid-base behavior of 3-aminoquinoline in its ground and excited states
Authors: PANDA, D
GHOSH, D
DATTA, A
Keywords: accurate experimental values
density-functional theory
pk(a) calculations
nafion membranes
proton-transfer
free-energies
solvation
spectra
hydration
exchange
Issue Date: 2009
Publisher: ELSEVIER SCIENCE SA
Citation: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 207(2-3), 254-259
Abstract: Electronic absorption and fluorescence spectroscopic techniques reveal that the pK(b) for neutral form (N) of 3-aminoquinoline (3AQ) is 5-5.7, in the ground as well as the first electronically excited state. However, the case is quite different for the second pK(b), involving the monocation and the dication. The emissive state is found to be monocationic, even in highly acidic conditions and in nafion membrane, where the ground state of the molecule is predominantly dicationic. This indicates that the dication loses a proton in its electronically excited state, possibly due to the delocalization of the lone pair on the amino nitrogen atom over the ring, due to an intramolecular charge transfer. The pKb values have been computed using density functional theory (DFT) for the equilibria of neutral reversible arrow monocation and monocation reversible arrow dication respectively and found to be reasonably in good agreement with the experimental observations. (C) 2009
URI: http://dx.doi.org/10.1016/j.jphotochem.2009.07.017
http://dspace.library.iitb.ac.in/xmlui/handle/10054/7260
http://hdl.handle.net/10054/7260
ISSN: 1010-6030
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