Rational design of long-wavelength absorbing and emitting carbostyrils aided by time-dependent density functional calculations

Annemarie Kelterer,Georg Uray, Walter M F Fabian

Computational and Theoretical Chemistry（2015）

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摘要

•Push–push pull–pull substituted carbostyrils are investigated via TDA-B3LYP/C-PCM.•Strong donors at C6 result in long wavelength absorption/emission.•Strong donors at C7 result in high absorption/emission intensities.•The largest Stokes shift is computed for two NMe groups in a six-membered ring.

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关键词

Push–pull quinolones,Electronic transition energies,Tamm–Dancoff approximation,Substituent and solvent effect,Molecular structures

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