Molecular logic gates based on benzo-18-crown-6 ether of styrylquinoline: a theoretical study.


In the present work, we examine the possibility of a benzo-18-crown-6 ether of styrylquinoline molecule (1) in acetonitrile solvent to act as a sensor for the Ca++ cation and as a molecular logical gate. DFT and TDDFT calculations are carried out using the M06-2X and the PBE0 functionals. The quinoline moiety is an electron donor and an H+ receptor, while… (More)


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