Solvent effects on the properties of allyl ether sucrose monomers in a theoretical study

Sucrose allyl ether is used in medical materials because of its high absorbency, non-toxicity and biodegradability. In our previous study, we used ultraviolet light techniques to synthesize hemostatic materials and microspheres intended for transcatheter arterial embolization in cancer therapy by utilizing this sucrose skeleton structure monomer. The similar polarities of mono- and diallyl ether sucrose make their separation by conventional eluents difficult. We conducted a systematic computational study of their electronic structures and solvent-dependent interactions on the basis of a theoretical study for future investigations into their chemical properties and potential applications. This work carefully examines the influence of solvent selection and the amount of substituent on the extraction efficiency of target compounds via computational modeling. Using quantum chemistry methodologies, we thoroughly explored the title compounds in several solvents, including hexane, ethyl acetate and the gas phase, with a focus on the geometric foundations and energy dynamics within the framework of density functional theory. This structural analysis was conducted via orbital inspection and electrostatic potential (ESP) evaluation. We subsequently calculated the molecular interactions via the independent gradient model within Hirshfeld molecular density partitioning (IGMH). Frontier molecular orbital analysis revealed that polar solvents (EAs) enhance the intrinsic reactivity of the title compounds, as indicated by a narrower HOMO–LUMO energy gap. In addition, it exhibits stronger hydrogen-bonding interactions with the solute, suggesting its potential utility in separation processes. This work may offer a novel approach for examining an efficient extraction procedure via methodological analytical methods.