Theoretical Design and Investigation of Structural,Electronic,and Spectral Properties of Enhanced Conjugated DDAO Derivative Fluorophores of Near-infrared Fluorescent Probes
In order to improve the fluorescence imaging effectiveness of 1,3-dichloro-7-hydroxy-9,9-dimethly-2(9H)-acridinone(DDAO),five enhanced conjugated DDAO derivatives were theoretically designed,and dicyanoisophorone was introduced as the enhanced receptor ability and the conjugation degree of the DDAO derivative.Density functional theory(DFT)was used to explore the fluorescence response mechanism and characteristics of strongly conjugated DDAO derivatives,and the optimized structural changes,electron transfer and transition properties of DDAO and its derivatives during excitation and emission were analyzed.The results show that there is an enhanced intramolecular charge transfer(ICT)effect in the donor-π-acceptor(D-π-A)structure of DDAO derivatives,resulting in a maximum fluorescence emission wavelength shift to 1295.01 nm.The final results confirm that the introduction of substituents produces strong conjugation,resulting in large Stokes shifts before and after excitation.
dicyanoisophoronedegree of conjugationDDAO derivativesdensity functional theoryπ electron delocalizationICT
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