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Self-delivering single-molecule nanoprodrug imposes high therapeutic efficiency with reduced systemic toxicities in treating pancreatic cancer. 

Aza-crown ether structures have been proven to be effective in constructing fluorescent biosensors for selectively detecting and imaging alkali metal ions in biological environments. However, choosing the right aza-crown ether for a specific alkali metal ion remains challenging for synthetic chemists because theoretical guidance on the chelating activities between aza-crown ethers and alkali metal ions has not been available up to now. Predicting the physical properties of the chelator–metal complexations poses a greater challenge due to the numerous quantum mechanical functionals and basis sets to be used in any theoretical investigation. In this study, we report a theoretical investigation of different aza-crown ether structures and their selectivities to alkali metal ions via a novel relationship between the binding energy and charge transfer calculated using twelve different quantum mechanical methods, using a myriad of bases, within the Jacob’s Ladder of Chemical Accuracies. Furthermore, this report represents a guide for the synthetic chemist in the selection of aza-crown ethers in the capturing of specific alkali metal ions, primary objectives, while benchmarking different quantum mechanical calculations, as a secondary objective. 

Easy-to-synthesize, completely biodegradable, and biocompatible hyperbranched polymers that can be crosslinked to construct sustainable polymeric gel materials and nanomaterials free of biosafety concerns for extensive biomedical applications. 

The near-IR fluorescent biosensor is highly selective and sensitive in responding to the hypoxic microenvironment of tumors, demonstrating high efficiency in detecting tumor hypoxia and the capability of distinguishing tumors of different sizes.