EventsThe 14th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-14-00415
This submission belongs to the session e. Computational Chemistry of the event The 14th International Electronic Conference on Synthetic Organic Chemistry
Published date
03 Nov, 2010
Citation
S. Majid Hashemianzadeh, Morteza Moghimi waskasi, Study of Coumarin NKX-2697 Dye for Photowater Spliltting by Computational Method, in Proceedings of The 14th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2010, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-14-00415
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Study of Coumarin NKX-2697 Dye for Photowater Spliltting by Computational Method

S. Majid Hashemianzadeh 1
Morteza Moghimi waskasi 1
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
Synthesis of optically active derivatives of bicyclic chiral diols with C2 symmetry
SYNTHESIS OF SYMMETRICAL AND NON-SYMMETRICAL 4,6-DISUBSTITUTED PYRIMIDINES BY SELECTIVE CROSS-COUPLING REACTIONS USING INDIUM ORGANOMETALLICS