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  Journal of Spectroscopy and Dynamics 2012, 2: 4
  Research Article
The proton transfer study of 6-hydroxyquinolinium and 6-hydroxy-1-methylquinolinium in solvents using TDDFT method
  Xiaohong Zhao, Maodu Chen  
School of Physics and Optoelectronic Technology, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, PR China
  The photoinduced solute-solvent proton transfer mechanism of 6-hydroxyquinolinium (6-HQc), 6-hydroxy-1-methylquinolinium (6-MQc) in water and 6-HQc in acetonitrile with residual water was investigated using the time-dependent density functional theory (TDDFT) method. For 6-MQc-H2O, 6-HQc-H2O, and 6-HQc-2H2O complexes, the intermolecular hydrogen bonded O1-H2•••O3 in excited state is stronger than that in ground state. Compared with the frontier molecular orbitals of the above complexes, the electron density of HOMO of the proton dissociation (PD) configuration (PD-6-MQc-H2O, PD-6-HQc-H2O, and PD-6-HQc-2H2O complexes) at excited state nears the intermolecular hydrogen bonded O1•••H2-O3, whereas the electron density of LUMO is far away from the intermolecular hydrogen bonded O1•••H2-O3. The absorption, fluorescence, and PD fluorescence spectra of the 6-MQc in water are redshifted relative to those of the 6-HQc in water and blueshifted relative to those of the 6-HQc in acetonitrile containing residual water.
  6-hydroxyquinolinium; Proton transfer; TDDFT  

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