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Study of Coumarin NKX-2697 Dye for Photowater Spliltting by Computational Method
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1  Molecular Simulation Research Laboratory, Department of Physical Chemistry, Iran University of Science and Technology, Tehran, Iran.

Abstract: The electronic, structural and spectroscopic properties of the Coumarin NKX-2697 dye in gas and water solvent by the conductor-like polarizable continuum model (CPCM) to account for soulate-solvent interactions have been investigated by means of combined DFT/TD-DFT calculations. Using time dependent density functional theory (TD-DFT), we calculate excitation energies and oscillator strengths. The spectra in the range of 470-1100 nm were found to originate from transitions.We also have investigated HOMO and LUMO levels in gas and solvent phases for this dye. Inclusion of the solvent leads to important changes of the energies and composition of the molecular orbitals of the dye.
Keywords: DFT; TD-DFT; coumarin NKX-2697 dye; water splitting