Abstract
A terpyridyl-imidazole based receptor (tpy-HImzPh3NMe2) is designed here for selective sensing of cations and anions. Coupling of NMe2 groups and electron-acceptor terpyridine unit induces ligand to ligand charge transfer (LLCT) character in the probe whose photophysical properties is significantly altered by treating with selected anions, cations, acid as well as by solvents of varying polarity. The receptor acts as multi-channel optical sensor for F− and CN− in organic solvents whereas highly selective probe for CN− in predominantly aqueous medium. Additionally, the receptor can visually recognize only Fe2+ among the other bivalent 3d metals. Density functional theory (DFT) and time-dependent-DFT calculations are executed to acquire better perception of the electronic structure and for appropriate assignment of the spectral bands of the probe. By utilizing the optical outputs, the receptor demonstrates NOT and YES Boolean logic operations. Additionally, to overcome the difficulty associated with carrying out exhaustive ion-sensing experiments, we applied several machine learning (ML) and artificial intelligence (AI) techniques such as Fuzzy logic (FL), Artificial Neural Networks (ANNs), Adaptive Neuro-Fuzzy Inference System (ANFIS) and Decision tree regression (DTR) to anticipate the complete ion-sensing conduct of the receptor. Comparison was also made among the models’ outputs and the experimental values.
Published Version
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