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Title: Computation and Experimental Study on the Dual Fluorescence Phenomenon of 4-(N,N-dimethylamino)-benzonitrile and Related Compounds
Authors: Elias, Gebremedhn
Advisors: Dr. Ahmed Mustefa
Dr. Mesfin Redi
Copyright: 2006
Date Added: 13-Dec-2008
Publisher: Addis Ababa University
Abstract: The behavior of the ground and the first two excited states of the compound 4-(N,N-dimethylamino)-benzonitrile (4DMABN) have been studied using both experimental and theoretical methods. For comparison purpose the ground and the first two excited states of the compounds 3-(N,N-dimethyl amino)-benzonitrile (3DMABN) and 2,3,6,7- tetrahydro-1H,5H-pyridol[3,2,1-ij]quinoline-9-carbonitrile (TMABN) have been studied theoretically. The experimentally achieved absorption spectrum of 4DMABN has shown two distinct bands. And the emission spectrum has also two distinct bands, the behavior of which is dependent on the wavelength of the exciting light. This is attributed to the presence of two stable conformers of the compound in the ground state. Excited state calculations using TDDFT method have shown that the first two excited states of the compound 4DMABN have different properties in the gaseous and the solvated system. This is in agreement with the experimental result that the compound shows two emission bands in the solvent acetonitrile and one band in the gaseous state. The same theoretical calculation has shown higher excitation energy to the S2 state at the perpendicular conformation of the compound 3DMABN. This agrees with the absence of a CT band in experiment. For the compound TMABN the same calculation has shown for the existence of only one emitting excited electronic state at a considerably twisted conformation. This is in agreement with the experimentally found single CT band.
URI: http://hdl.handle.net/123456789/1700
Appears in:Thesis - Chemistry
Thesis - Chemistry

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