Structural Requirements for Intramolecular Charge-Transfer in Excited State of 4-(9-Anthryl)-N,N-dimethylaniline

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Abstract
Excited state kinetics and other photophysical features of 4-(9-anthryl)-N,N-dimethylaniline and two model compounds have been thoroughly examined in order to establish the structural conditions for highly polar excited state formation. Also quantum chemical calculations by means of INDO/S CI and PCILO methods have been performed to obtain potential energy curves, dipole moments and atomic charge densities for the ground and lowest excited singlet states as a function of the angle of twist between anthryl and dimethylaniline subunits. Both the experimental and theoretical results confirm the previously proposed TICT (Twisted Intramolecular Charge-Transfer) model predicting the perpendicularity between electron donor and acceptor moieties as a condition for nearly full charge-separation in excited states for some classes of aromatic compounds.

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