Suzuki coupling derived indolocarbazole based macromolecule as a solid phase/solution phase sensor for Hg2+: Experimental and theoretical explorations

[Display omitted] •A new macromolecule ICZP5 has been synthesized through Suzuki coupling reaction.•Structural optimizations were carried out with DFT/B3LYP/6-31G* calculations.•This system can be used as an elite and handy tool as solid state sensor for Hg2+.•A reversible INHIBIT logic gate has been proposed with this polymer. We present a study on an indolo[3,2-b]carbazole derived macromolecule viz; ICZP5 formed through Suzuki coupling reaction. The synthesized polymer exhibits good thermal and photophysical properties. The semiconducting nature of the polymer has been confirmed by cyclic voltammetric and current-voltage analyses. Its ground-state optimized structure has been achieved by DFT/B3LYP/6-31G* calculations. ONIOM method has been used for the optimization of its dimer and tetramer structures. A well- organized ICZP5 immobilized filter paper strip has subsequently been designed which could sense Hg2+ under UV light; as a solid state sensor. Moreover, for the development of automated chemical systems and molecular scale computers, a reversible INHIBIT logic gate has been put forward which extends the scope of the designed polymer. The theoretical calculations on the sensing mechanism have also been highlighted.