Quantum Chemical\nApproaches for Manipulation and Evaluation\nof Intracage Microelectric Field Strength of Molecular Containers\nin Y@C<sub>64</sub> and Y@C<sub>64</sub>X<sub>4</sub> (X = Cl, F,\nand H, Y = NH<s

The effect of an oriented external electric field (EEF)\non materials\nhas led to the ongoing development, which stimulates us to consider\nwhether intracage microelectric fields (IMEFs) can be used to substitute\nfor the EEF. Focusing on the manipulation and evaluation of the IMEF\nof asymmetric molecular containers, the host–guest compounds\nof interesting pineapple-shaped Y@C<sub>64</sub>X<sub>4</sub> (X =\nvacant, Cl, F, and H; Y = NH<sub>4</sub>Cl, H<sub>3</sub>O–Cl,\nand 2H<sub>2</sub>O) are theoretically constructed and the strength\nof the IMEF was evaluated by the intrapotential energy surface analysis\nby using the point charge (<i>q</i> = +1) scanning method.\nInterestingly, the left and right halves of each cage are like two\nIMEFs connected in reverse series. Both the addition of four X atoms\nand the orientation of the guest can sensitively influence the IMEF’s\nstrengths and directions of both half cages and further determine\nthe entire cage’s IMEF. Subsequently, the IMEF can sensitively\nchange the binding characteristics and properties of the guest species.\nTherefore, the manipulation and evaluation of the IMEF can be achievable.\nThis work may provide support for an asymmetric molecular container\nwith an IMEF to manipulate the novel structural and chemical bond\ncharacteristics of the guest species.