Spectroscopic and ab initio study of an intramolecular charge transfer (ICT) rhodanine derivative

The steady state absorption and emission studies of the rhodanine derivative 5-(p-dimethylaminobenzylidene) rhodanine (PDR) have been investigated. A dual fluorescence associated with an intramolecular charge transfer (ICT) phenomenon is reported. The characteristic emission band at low temperature (77 K) has also been reported. In support of the experimental results ab initio SCF and DFT calculations have been performed. The theoretical calculations also indicate that the chosen compound has significant non-linear optical (NLO) properties.