Assessing the potential of para-donor and para-acceptor substituted 5-benzylidenebarbituric acid derivatives as push–pull electronic systems: Experimental and quantum chemical study

Abstract Electronic interactions in donor-π-linker-acceptor systems with barbituric acid as an electron acceptor and possible donor were investigated to screen promising candidates a push–pull character based on experimental quantum chemical studies. The tautomeric properties of 5-benzylidenebarbituric derivatives studied NMR spectra, spectrophotometric determination the pKa values, calculations. Linear solvation energy relationships (LSER) linear free (LFER) applied spectral data - UV frequencies 13C shifts. studies nature ground excited state compounds successfully interpreted using computational chemistry approach including ab initio MP2 geometry optimization time-dependent DFT calculations states. Quantification was performed by 13CNMR shift differences, Mayer π bond order analysis, hole-electron distribution intramolecular charge transfer (ICT) indices. results obtained show, that when coupled strong electron-donor, can act electron-acceptor systems, electron-acceptor, weak electron-donor.